(2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid

C52H82ClN7O11S — CID 135172851

About (2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid

(2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid (PubChem CID 135172851) has the molecular formula C52H82ClN7O11S and a molecular weight of 1048.79 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid
• PubChem CID: 135172851
• Molecular Formula: C52H82ClN7O11S
• Molecular Weight: 1048.79 g/mol
• Exact Mass: 1047.55
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C2C(C)C2C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SCN)C1=O)C(C)C
• InChI: InChI=1S/C52H82ClN7O11S/c1-13-30(6)45(58(10)51(67)43(28(2)3)56-49(65)44(29(4)5)57(9)40(61)21-15-14-18-22-59-41(62)26-39(50(59)66)72-27-54)38(70-11)25-42(63)60-37(24-34-31(7)46(34)60)47(71-12)32(8)48(64)55-36(52(68)69)23-33-19-16-17-20-35(33)53/h16-17,19-20,28-32,34,36-39,43-47H,13-15,18,21-27,54H2,1-12H3,(H,55,64)(H,56,65)(H,68,69)/t30-,31?,32+,34?,36-,37-,38+,39?,43-,44-,45-,46?,47+/m0/s1
• InChIKey: AUSWZOIJDKFARP-KXGBXVAYSA-N
• XLogP: 4.58
• TPSA: 238.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.79
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid (CID 135172851) is (2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C2C(C)C2C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1Cl)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SCN)C1=O)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid?

The InChIKey is AUSWZOIJDKFARP-KXGBXVAYSA-N. The full InChI is InChI=1S/C52H82ClN7O11S/c1-13-30(6)45(58(10)51(67)43(28(2)3)56-49(65)44(29(4)5)57(9)40(61)21-15-14-18-22-59-41(62)26-39(50(59)66)72-27-54)38(70-11)25-42(63)60-37(24-34-31(7)46(34)60)47(71-12)32(8)48(64)55-36(52(68)69)23-33-19-16-17-20-35(33)53/h16-17,19-20,28-32,34,36-39,43-47H,13-15,18,21-27,54H2,1-12H3,(H,55,64)(H,56,65)(H,68,69)/t30-,31?,32+,34?,36-,37-,38+,39?,43-,44-,45-,46?,47+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid?

(2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid has a molecular weight of 1048.79 g/mol, XLogP of 4.58, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[(3S)-2-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-[3-(aminomethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(2-chlorophenyl)propanoic acid is sourced from PubChem (CID 135172851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).