N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride

C24H29ClN7O3- — CID 10163890

About N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride

N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride (PubChem CID 10163890) has the molecular formula C24H29ClN7O3- and a molecular weight of 499.00 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride
• PubChem CID: 10163890
• Molecular Formula: C24H29ClN7O3-
• Molecular Weight: 499.00 g/mol
• Exact Mass: 498.20
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cc2ccccc2[nH]1.[Cl-]
• InChI: InChI=1S/C24H29N7O3.ClH/c25-21(32)19(13-15-7-2-1-3-8-15)31-22(33)18(11-6-12-28-24(26)27)30-23(34)20-14-16-9-4-5-10-17(16)29-20;/h1-5,7-10,14,18-19,29H,6,11-13H2,(H2,25,32)(H,30,34)(H,31,33)(H4,26,27,28);1H/p-1/t18-,19-;/m0./s1
• InChIKey: WFANHYWBUYIVNJ-HLRBRJAUSA-M
• XLogP: -2.46
• TPSA: 181.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.00
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

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 N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride?

The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride (CID 10163890) is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1cc2ccccc2[nH]1.[Cl-].

What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride?

The InChIKey is WFANHYWBUYIVNJ-HLRBRJAUSA-M. The full InChI is InChI=1S/C24H29N7O3.ClH/c25-21(32)19(13-15-7-2-1-3-8-15)31-22(33)18(11-6-12-28-24(26)27)30-23(34)20-14-16-9-4-5-10-17(16)29-20;/h1-5,7-10,14,18-19,29H,6,11-13H2,(H2,25,32)(H,30,34)(H,31,33)(H4,26,27,28);1H/p-1/t18-,19-;/m0./s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride?

N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride has a molecular weight of 499.00 g/mol, XLogP of -2.46, 11 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride is sourced from PubChem (CID 10163890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).