N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide

C31H35N7O6 — CID 54565051

About N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide

N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide (PubChem CID 54565051) has the molecular formula C31H35N7O6 and a molecular weight of 601.66 g/mol. Its IUPAC name is N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide
• PubChem CID: 54565051
• Molecular Formula: C31H35N7O6
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.26
• IUPAC Name: N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide
• SMILES: NC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])N(CCc1ccc(O)cc1)C(=O)c1cc2cc(OCCc3ccccc3)ccc2[nH]1
• InChI: InChI=1S/C31H35N7O6/c32-29(40)28(7-4-16-34-31(33)36-38(42)43)37(17-14-22-8-10-24(39)11-9-22)30(41)27-20-23-19-25(12-13-26(23)35-27)44-18-15-21-5-2-1-3-6-21/h1-3,5-6,8-13,19-20,28,35,39H,4,7,14-18H2,(H2,32,40)(H3,33,34,36)/t28-/m1/s1
• InChIKey: ZTFNQETUEJTJFM-MUUNZHRXSA-N
• XLogP: 2.91
• TPSA: 202.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide?

The IUPAC name of N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide (CID 54565051) is N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide is NC(=O)[C@@H](CCC/N=C(\N)N[N+](=O)[O-])N(CCc1ccc(O)cc1)C(=O)c1cc2cc(OCCc3ccccc3)ccc2[nH]1.

What is the InChIKey of N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide?

The InChIKey is ZTFNQETUEJTJFM-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H35N7O6/c32-29(40)28(7-4-16-34-31(33)36-38(42)43)37(17-14-22-8-10-24(39)11-9-22)30(41)27-20-23-19-25(12-13-26(23)35-27)44-18-15-21-5-2-1-3-6-21/h1-3,5-6,8-13,19-20,28,35,39H,4,7,14-18H2,(H2,32,40)(H3,33,34,36)/t28-/m1/s1.

What are the key properties of N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide?

N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide has a molecular weight of 601.66 g/mol, XLogP of 2.91, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 54565051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).