(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid

C57H96N6O11S — CID 166954212

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid (PubChem CID 166954212) has the molecular formula C57H96N6O11S and a molecular weight of 1073.49 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid
• PubChem CID: 166954212
• Molecular Formula: C57H96N6O11S
• Molecular Weight: 1073.49 g/mol
• Exact Mass: 1072.69
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid
• SMILES: CCC1=CC(C)C=C(C[C@H](NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN2C(=O)CC(C(C)(S)CC)C2=O)C(C)C)C(=O)O)C1C
• InChI: InChI=1S/C57H96N6O11S/c1-17-36(9)50(44(73-15)32-47(66)62-27-23-24-43(62)51(74-16)38(11)52(67)58-42(56(71)72)30-40-29-35(8)28-39(18-2)37(40)10)61(14)55(70)48(33(4)5)59-53(68)49(34(6)7)60(13)45(64)25-21-20-22-26-63-46(65)31-41(54(63)69)57(12,75)19-3/h28-29,33-38,41-44,48-51,75H,17-27,30-32H2,1-16H3,(H,58,67)(H,59,68)(H,71,72)/t35?,36-,37?,38+,41?,42-,43-,44+,48-,49-,50-,51+,57?/m0/s1
• InChIKey: BLEFPHVWTNYOLN-DXVSOVJGSA-N
• XLogP: 7.07
• TPSA: 212.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.49
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid (CID 166954212) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid is CCC1=CC(C)C=C(C[C@H](NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN2C(=O)CC(C(C)(S)CC)C2=O)C(C)C)C(=O)O)C1C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid?

The InChIKey is BLEFPHVWTNYOLN-DXVSOVJGSA-N. The full InChI is InChI=1S/C57H96N6O11S/c1-17-36(9)50(44(73-15)32-47(66)62-27-23-24-43(62)51(74-16)38(11)52(67)58-42(56(71)72)30-40-29-35(8)28-39(18-2)37(40)10)61(14)55(70)48(33(4)5)59-53(68)49(34(6)7)60(13)45(64)25-21-20-22-26-63-46(65)31-41(54(63)69)57(12,75)19-3/h28-29,33-38,41-44,48-51,75H,17-27,30-32H2,1-16H3,(H,58,67)(H,59,68)(H,71,72)/t35?,36-,37?,38+,41?,42-,43-,44+,48-,49-,50-,51+,57?/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid?

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid has a molecular weight of 1073.49 g/mol, XLogP of 7.07, 30 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[2,5-dioxo-3-(2-sulfanylbutan-2-yl)pyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(5-ethyl-3,6-dimethylcyclohexa-1,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 166954212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).