(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

C43H64N12O7 — CID 11693585

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide (PubChem CID 11693585) has the molecular formula C43H64N12O7 and a molecular weight of 861.06 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
• PubChem CID: 11693585
• Molecular Formula: C43H64N12O7
• Molecular Weight: 861.06 g/mol
• Exact Mass: 860.50
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C43H64N12O7/c1-4-5-17-32(51-27(3)56)39(59)50-26(2)38(58)52-33(19-11-12-21-44)41(61)55-36(23-28-14-7-6-8-15-28)42(62)53-34(20-13-22-48-43(46)47)40(60)54-35(37(45)57)24-29-25-49-31-18-10-9-16-30(29)31/h6-10,14-16,18,25-26,32-36,49H,4-5,11-13,17,19-24,44H2,1-3H3,(H2,45,57)(H,50,59)(H,51,56)(H,52,58)(H,53,62)(H,54,60)(H,55,61)(H4,46,47,48)/t26-,32-,33-,34-,35-,36+/m0/s1
• InChIKey: ORKCCTCSRFSLQQ-UIVVNJOSSA-N
• XLogP: -0.24
• TPSA: 323.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.06
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

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 (2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide (CID 11693585) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide is CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The InChIKey is ORKCCTCSRFSLQQ-UIVVNJOSSA-N. The full InChI is InChI=1S/C43H64N12O7/c1-4-5-17-32(51-27(3)56)39(59)50-26(2)38(58)52-33(19-11-12-21-44)41(61)55-36(23-28-14-7-6-8-15-28)42(62)53-34(20-13-22-48-43(46)47)40(60)54-35(37(45)57)24-29-25-49-31-18-10-9-16-30(29)31/h6-10,14-16,18,25-26,32-36,49H,4-5,11-13,17,19-24,44H2,1-3H3,(H2,45,57)(H,50,59)(H,51,56)(H,52,58)(H,53,62)(H,54,60)(H,55,61)(H4,46,47,48)/t26-,32-,33-,34-,35-,36+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide has a molecular weight of 861.06 g/mol, XLogP of -0.24, 27 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide is sourced from PubChem (CID 11693585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).