(2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C51H87N7O11 — CID 138735562

About (2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 138735562) has the molecular formula C51H87N7O11 and a molecular weight of 974.29 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 138735562
• Molecular Formula: C51H87N7O11
• Molecular Weight: 974.29 g/mol
• Exact Mass: 973.65
• IUPAC Name: (2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC[C@H](C)[C@@H](C(CC(=O)N1CCCC1[C@H](OC)C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCCCCC(=O)NCCCCC(N)C=O)C(C)C
• InChI: InChI=1S/C51H87N7O11/c1-12-34(6)46(41(68-10)30-43(62)58-28-18-20-40(58)47(69-11)35(7)48(63)54-39(51(66)67)29-36-22-24-38(60)25-23-36)57(9)50(65)44(32(2)3)55-49(64)45(33(4)5)56(8)27-17-13-14-21-42(61)53-26-16-15-19-37(52)31-59/h22-25,31-35,37,39-41,44-47,60H,12-21,26-30,52H2,1-11H3,(H,53,61)(H,54,63)(H,55,64)(H,66,67)/t34-,35?,37?,39-,40?,41?,44-,45?,46-,47+/m0/s1
• InChIKey: SZOZYCUTVXDYTE-NNDNWYMSSA-N
• XLogP: 3.89
• TPSA: 250.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.29
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 138735562) is (2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@H](C)[C@@H](C(CC(=O)N1CCCC1[C@H](OC)C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCCCCC(=O)NCCCCC(N)C=O)C(C)C.

What is the InChIKey of (2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is SZOZYCUTVXDYTE-NNDNWYMSSA-N. The full InChI is InChI=1S/C51H87N7O11/c1-12-34(6)46(41(68-10)30-43(62)58-28-18-20-40(58)47(69-11)35(7)48(63)54-39(51(66)67)29-36-22-24-38(60)25-23-36)57(9)50(65)44(32(2)3)55-49(64)45(33(4)5)56(8)27-17-13-14-21-42(61)53-26-16-15-19-37(52)31-59/h22-25,31-35,37,39-41,44-47,60H,12-21,26-30,52H2,1-11H3,(H,53,61)(H,54,63)(H,55,64)(H,66,67)/t34-,35?,37?,39-,40?,41?,44-,45?,46-,47+/m0/s1.

What are the key properties of (2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 974.29 g/mol, XLogP of 3.89, 33 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R)-3-[1-[(4S,5S)-4-[[(2S)-2-[[2-[[6-[(5-amino-6-oxohexyl)amino]-6-oxohexyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 138735562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).