N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide

C24H29N9O5 — CID 54489958

About N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide

N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide (PubChem CID 54489958) has the molecular formula C24H29N9O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide
• PubChem CID: 54489958
• Molecular Formula: C24H29N9O5
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.23
• IUPAC Name: N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide
• SMILES: NC(=O)NCc1ccc(CN(C(=O)c2c[nH]c3ccccc23)[C@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)cc1
• InChI: InChI=1S/C24H29N9O5/c25-21(34)20(6-3-11-28-23(26)31-33(37)38)32(14-16-9-7-15(8-10-16)12-30-24(27)36)22(35)18-13-29-19-5-2-1-4-17(18)19/h1-2,4-5,7-10,13,20,29H,3,6,11-12,14H2,(H2,25,34)(H3,26,28,31)(H3,27,30,36)/t20-/m1/s1
• InChIKey: XUZXMVGACMVXAQ-HXUWFJFHSA-N
• XLogP: 0.71
• TPSA: 227.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide?

The IUPAC name of N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide (CID 54489958) is N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide.

What is the SMILES notation for N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide?

The canonical SMILES for N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide is NC(=O)NCc1ccc(CN(C(=O)c2c[nH]c3ccccc23)[C@H](CCC/N=C(\N)N[N+](=O)[O-])C(N)=O)cc1.

What is the InChIKey of N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide?

The InChIKey is XUZXMVGACMVXAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N9O5/c25-21(34)20(6-3-11-28-23(26)31-33(37)38)32(14-16-9-7-15(8-10-16)12-30-24(27)36)22(35)18-13-29-19-5-2-1-4-17(18)19/h1-2,4-5,7-10,13,20,29H,3,6,11-12,14H2,(H2,25,34)(H3,26,28,31)(H3,27,30,36)/t20-/m1/s1.

What are the key properties of N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide?

N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide has a molecular weight of 523.55 g/mol, XLogP of 0.71, 12 rotatable bonds, 6 hydrogen bond donors, and 6 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-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 54489958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).