2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C27H39N9O6 — CID 18243202

About 2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18243202) has the molecular formula C27H39N9O6 and a molecular weight of 585.67 g/mol. Its IUPAC name is 2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18243202
• Molecular Formula: C27H39N9O6
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.30
• IUPAC Name: 2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H39N9O6/c28-17(6-3-11-32-27(30)31)23(38)34-19(9-10-22(29)37)25(40)36-12-4-8-21(36)24(39)35-20(26(41)42)13-15-14-33-18-7-2-1-5-16(15)18/h1-2,5,7,14,17,19-21,33H,3-4,6,8-13,28H2,(H2,29,37)(H,34,38)(H,35,39)(H,41,42)(H4,30,31,32)
• InChIKey: YIUOMNNFJOFBTC-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 265.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	8
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18243202) is 2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(=O)CCC(NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is YIUOMNNFJOFBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N9O6/c28-17(6-3-11-32-27(30)31)23(38)34-19(9-10-22(29)37)25(40)36-12-4-8-21(36)24(39)35-20(26(41)42)13-15-14-33-18-7-2-1-5-16(15)18/h1-2,5,7,14,17,19-21,33H,3-4,6,8-13,28H2,(H2,29,37)(H,34,38)(H,35,39)(H,41,42)(H4,30,31,32).

What are the key properties of 2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 585.67 g/mol, XLogP of -1.60, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18243202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).