1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]piperidine-2-carboxamide

C40H71N11O9S — CID 10653245

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

1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]piperidine-2-carboxamide (PubChem CID 10653245) has the molecular formula C40H71N11O9S and a molecular weight of 882.14 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]piperidine-2-carboxamide
• PubChem CID: 10653245
• Molecular Formula: C40H71N11O9S
• Molecular Weight: 882.14 g/mol
• Exact Mass: 881.52
• IUPAC Name: 1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]piperidine-2-carboxamide
• SMILES: CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CCCCC1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C40H71N11O9S/c1-23(2)20-29(33(41)54)49-37(58)31(22-52)50-38(59)32-15-9-10-18-51(32)39(60)28(16-19-61-5)48-34(55)24(3)45-35(56)27(14-11-17-44-40(42)43)47-36(57)30(46-25(4)53)21-26-12-7-6-8-13-26/h23-24,26-32,52H,6-22H2,1-5H3,(H2,41,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)(H,49,58)(H,50,59)(H4,42,43,44)/t24-,27-,28-,29-,30-,31-,32?/m0/s1
• InChIKey: SDJZJNJWPQHSCQ-OUBWPFDISA-N
• XLogP: -1.38
• TPSA: 322.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.14
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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 1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]piperidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]piperidine-2-carboxamide (CID 10653245) is 1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]piperidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]piperidine-2-carboxamide is CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CCCCC1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O.

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

The InChIKey is SDJZJNJWPQHSCQ-OUBWPFDISA-N. The full InChI is InChI=1S/C40H71N11O9S/c1-23(2)20-29(33(41)54)49-37(58)31(22-52)50-38(59)32-15-9-10-18-51(32)39(60)28(16-19-61-5)48-34(55)24(3)45-35(56)27(14-11-17-44-40(42)43)47-36(57)30(46-25(4)53)21-26-12-7-6-8-13-26/h23-24,26-32,52H,6-22H2,1-5H3,(H2,41,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)(H,49,58)(H,50,59)(H4,42,43,44)/t24-,27-,28-,29-,30-,31-,32?/m0/s1.

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

1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]piperidine-2-carboxamide has a molecular weight of 882.14 g/mol, XLogP of -1.38, 25 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 10653245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).