5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C37H45N9O8 — CID 167996381

About 5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 167996381) has the molecular formula C37H45N9O8 and a molecular weight of 743.82 g/mol. Its IUPAC name is 5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 167996381
• Molecular Formula: C37H45N9O8
• Molecular Weight: 743.82 g/mol
• Exact Mass: 743.34
• IUPAC Name: 5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)O
• InChI: InChI=1S/C37H45N9O8/c38-31(47)14-13-29(36(52)53)44-35(51)30(18-25-20-42-27-9-4-3-8-26(25)27)45-34(50)28(10-5-15-41-37(39)40)43-33(49)24(19-32(48)46-54)17-21-11-12-22-6-1-2-7-23(22)16-21/h1-4,6-9,11-12,16,20,24,28-30,42,54H,5,10,13-15,17-19H2,(H2,38,47)(H,43,49)(H,44,51)(H,45,50)(H,46,48)(H,52,53)(H4,39,40,41)
• InChIKey: TXVPSVUFROLQLW-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 297.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.82
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 167996381) is 5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is TXVPSVUFROLQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N9O8/c38-31(47)14-13-29(36(52)53)44-35(51)30(18-25-20-42-27-9-4-3-8-26(25)27)45-34(50)28(10-5-15-41-37(39)40)43-33(49)24(19-32(48)46-54)17-21-11-12-22-6-1-2-7-23(22)16-21/h1-4,6-9,11-12,16,20,24,28-30,42,54H,5,10,13-15,17-19H2,(H2,38,47)(H,43,49)(H,44,51)(H,45,50)(H,46,48)(H,52,53)(H4,39,40,41).

What are the key properties of 5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 743.82 g/mol, XLogP of 0.48, 20 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[4-(hydroxyamino)-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167996381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).