1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid

C30H45N9O6 — CID 157320283

About 1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid

1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 157320283) has the molecular formula C30H45N9O6 and a molecular weight of 627.75 g/mol. Its IUPAC name is 1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 157320283
• Molecular Formula: C30H45N9O6
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.35
• IUPAC Name: 1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C2CCCCC2)C(=O)N2CCCC2C(=O)O)cc1
• InChI: InChI=1S/C30H45N9O6/c31-24(32)19-12-10-17(11-13-19)16-20(28(43)39-15-5-9-22(39)29(44)45)26(41)38-23(18-6-2-1-3-7-18)27(42)37-21(25(33)40)8-4-14-36-30(34)35/h10-13,18,20-23H,1-9,14-16H2,(H3,31,32)(H2,33,40)(H,37,42)(H,38,41)(H,44,45)(H4,34,35,36)/t20?,21-,22?,23-/m0/s1
• InChIKey: BEBUHJDGNQHAHT-ZWDXQAFOSA-N
• XLogP: -0.71
• TPSA: 273.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	-0.71
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': 'beta-keto/anhydride', '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 1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid (CID 157320283) is 1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid is [H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C2CCCCC2)C(=O)N2CCCC2C(=O)O)cc1.

What is the InChIKey of 1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BEBUHJDGNQHAHT-ZWDXQAFOSA-N. The full InChI is InChI=1S/C30H45N9O6/c31-24(32)19-12-10-17(11-13-19)16-20(28(43)39-15-5-9-22(39)29(44)45)26(41)38-23(18-6-2-1-3-7-18)27(42)37-21(25(33)40)8-4-14-36-30(34)35/h10-13,18,20-23H,1-9,14-16H2,(H3,31,32)(H2,33,40)(H,37,42)(H,38,41)(H,44,45)(H4,34,35,36)/t20?,21-,22?,23-/m0/s1.

What are the key properties of 1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid?

1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 627.75 g/mol, XLogP of -0.71, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 157320283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).