oxytocin, Phe(2)-Orn(8)-

(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylidenepropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

Also Known As: PI Ornipressin|Oxytocin, phe(2)-orn(8)-|POOT|2-Phe-8-orn-oxytocin|(Phe2,Orn8)-oxytocin|[Phe2,Orn8]-Oxytocin|(Phe2,Ile3,Orn8)-Vasopressin|Oxytocin, phenylalanyl(2)-ornithine(8)-|Oxytocin, 2-L-phenylalanine-8-L-ornithine-|(Phe2,Orn8)-Oxytocin trifluoroacetate salt|(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylidenepropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanediamide|H-CYS-PHE-ILE-GLN-ASN-CYS-PRO-ORN-GLY-NH2,(DISULFIDE BOND)|(Phe2, Orn 8)-Oxytocin H-Cys-Phe-Ile-Gln-Asn-Cys-Pro-Orn-Gly-NH2 (Disulfide bond)|3-Sulfanylidene-L-alanyl-L-phenylalanyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-ornithylglycinamide

Molecular Formula	C42H65N13O11S2
Molecular Weight	991.43677 g/mol
LogP	-5.0869
Topological Polar Surface Area	405.32 Ų
Hydrogen Bond Donors	13
Hydrogen Bond Acceptors	15
Rotatable Bonds	30
Exact Mass	991.43677
Monoisotopic Mass	991.43677
Heavy Atoms	68
Complexity	1982.3734

Chemical Identifiers

CAS Number	2480-41-3
SMILES	CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C=S)N