(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide

C38H46N10O5 — CID 10259326

About (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 10259326) has the molecular formula C38H46N10O5 and a molecular weight of 722.85 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 10259326
• Molecular Formula: C38H46N10O5
• Molecular Weight: 722.85 g/mol
• Exact Mass: 722.37
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
• InChI: InChI=1S/C38H46N10O5/c1-24(49)45-33(21-29-22-42-23-44-29)37(53)48-32(20-25-9-4-2-5-10-25)36(52)46-30(13-8-18-43-38(40)41)35(51)47-31(34(39)50)19-26-14-16-28(17-15-26)27-11-6-3-7-12-27/h2-7,9-12,14-17,22-23,30-33H,8,13,18-21H2,1H3,(H2,39,50)(H,42,44)(H,45,49)(H,46,52)(H,47,51)(H,48,53)(H4,40,41,43)/t30-,31-,32+,33-/m0/s1
• InChIKey: RERCBFQKZPDEAT-SSNHPIBPSA-N
• XLogP: 0.60
• TPSA: 252.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.85
LogP ≤ 5	0.60
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 (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 10259326) is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is RERCBFQKZPDEAT-SSNHPIBPSA-N. The full InChI is InChI=1S/C38H46N10O5/c1-24(49)45-33(21-29-22-42-23-44-29)37(53)48-32(20-25-9-4-2-5-10-25)36(52)46-30(13-8-18-43-38(40)41)35(51)47-31(34(39)50)19-26-14-16-28(17-15-26)27-11-6-3-7-12-27/h2-7,9-12,14-17,22-23,30-33H,8,13,18-21H2,1H3,(H2,39,50)(H,42,44)(H,45,49)(H,46,52)(H,47,51)(H,48,53)(H4,40,41,43)/t30-,31-,32+,33-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 722.85 g/mol, XLogP of 0.60, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 10259326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).