(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid

C26H38N8O7 — CID 10144713

About (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid

(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid (PubChem CID 10144713) has the molecular formula C26H38N8O7 and a molecular weight of 574.64 g/mol. Its IUPAC name is (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid
• PubChem CID: 10144713
• Molecular Formula: C26H38N8O7
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.29
• IUPAC Name: (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)c1cccc(C[C@@](CCC(=O)O)(NC(=O)OC)C(=O)N2CCCC2C(=O)N[C@H](C=O)CCCN=C(N)N)c1
• InChI: InChI=1S/C26H38N8O7/c1-41-25(40)33-26(10-9-20(36)37,14-16-5-2-6-17(13-16)21(27)28)23(39)34-12-4-8-19(34)22(38)32-18(15-35)7-3-11-31-24(29)30/h2,5-6,13,15,18-19H,3-4,7-12,14H2,1H3,(H3,27,28)(H,32,38)(H,33,40)(H,36,37)(H4,29,30,31)/t18-,19?,26+/m0/s1
• InChIKey: PUXHMEXLAPXYTL-VWMQRFCASA-N
• XLogP: -0.80
• TPSA: 256.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid (CID 10144713) is (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid is [H]/N=C(\N)c1cccc(C[C@@](CCC(=O)O)(NC(=O)OC)C(=O)N2CCCC2C(=O)N[C@H](C=O)CCCN=C(N)N)c1.

What is the InChIKey of (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid?

The InChIKey is PUXHMEXLAPXYTL-VWMQRFCASA-N. The full InChI is InChI=1S/C26H38N8O7/c1-41-25(40)33-26(10-9-20(36)37,14-16-5-2-6-17(13-16)21(27)28)23(39)34-12-4-8-19(34)22(38)32-18(15-35)7-3-11-31-24(29)30/h2,5-6,13,15,18-19H,3-4,7-12,14H2,1H3,(H3,27,28)(H,32,38)(H,33,40)(H,36,37)(H4,29,30,31)/t18-,19?,26+/m0/s1.

What are the key properties of (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid?

(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid has a molecular weight of 574.64 g/mol, XLogP of -0.80, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(methoxycarbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 10144713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).