(2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide

C47H76N12O10S — CID 46877864

About (2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide

(2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide (PubChem CID 46877864) has the molecular formula C47H76N12O10S and a molecular weight of 1001.27 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide
• PubChem CID: 46877864
• Molecular Formula: C47H76N12O10S
• Molecular Weight: 1001.27 g/mol
• Exact Mass: 1000.55
• IUPAC Name: (2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide
• SMILES: CSCC[C@@H](NC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CCC(c2ccccc2)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C)C(N)=O
• InChI: InChI=1S/C47H76N12O10S/c1-27(40(63)56-37(26-60)45(68)57(5)28(2)39(48)62)52-43(66)38-33(32-17-12-9-13-18-32)20-23-59(38)46(69)35(21-24-70-7)54-41(64)29(3)58(6)44(67)34(19-14-22-51-47(49)50)55-42(65)36(53-30(4)61)25-31-15-10-8-11-16-31/h9,12-13,17-18,27-29,31,33-38,60H,8,10-11,14-16,19-26H2,1-7H3,(H2,48,62)(H,52,66)(H,53,61)(H,54,64)(H,55,65)(H,56,63)(H4,49,50,51)/t27-,28-,29+,33?,34-,35+,36-,37-,38+/m0/s1
• InChIKey: MCLXTPYOTJYGMT-NMDKVDBTSA-N
• XLogP: -1.22
• TPSA: 334.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.27
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide (CID 46877864) is (2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide is CSCC[C@@H](NC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CCC(c2ccccc2)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C)C(N)=O.

What is the InChIKey of (2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide?

The InChIKey is MCLXTPYOTJYGMT-NMDKVDBTSA-N. The full InChI is InChI=1S/C47H76N12O10S/c1-27(40(63)56-37(26-60)45(68)57(5)28(2)39(48)62)52-43(66)38-33(32-17-12-9-13-18-32)20-23-59(38)46(69)35(21-24-70-7)54-41(64)29(3)58(6)44(67)34(19-14-22-51-47(49)50)55-42(65)36(53-30(4)61)25-31-15-10-8-11-16-31/h9,12-13,17-18,27-29,31,33-38,60H,8,10-11,14-16,19-26H2,1-7H3,(H2,48,62)(H,52,66)(H,53,61)(H,54,64)(H,55,65)(H,56,63)(H4,49,50,51)/t27-,28-,29+,33?,34-,35+,36-,37-,38+/m0/s1.

What are the key properties of (2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide?

(2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide has a molecular weight of 1001.27 g/mol, XLogP of -1.22, 26 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46877864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).