(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C32H40ClIN10O5 — CID 90643807

About (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 90643807) has the molecular formula C32H40ClIN10O5 and a molecular weight of 807.09 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 90643807
• Molecular Formula: C32H40ClIN10O5
• Molecular Weight: 807.09 g/mol
• Exact Mass: 806.19
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O
• InChI: InChI=1S/C32H40ClIN10O5/c1-18(45)41-27(15-23-16-38-17-40-23)31(49)44-26(14-19-4-8-21(33)9-5-19)30(48)42-24(3-2-12-39-32(36)37)29(47)43-25(28(35)46)13-20-6-10-22(34)11-7-20/h4-11,16-17,24-27H,2-3,12-15H2,1H3,(H2,35,46)(H,38,40)(H,41,45)(H,42,48)(H,43,47)(H,44,49)(H4,36,37,39)/t24-,25-,26+,27-/m0/s1
• InChIKey: QZGVEZCPDSNBNU-NFGXINMFSA-N
• XLogP: 0.19
• TPSA: 252.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.09
LogP ≤ 5	0.19
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'}, {'alert_name': 'iodine', '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-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 90643807) is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-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-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is QZGVEZCPDSNBNU-NFGXINMFSA-N. The full InChI is InChI=1S/C32H40ClIN10O5/c1-18(45)41-27(15-23-16-38-17-40-23)31(49)44-26(14-19-4-8-21(33)9-5-19)30(48)42-24(3-2-12-39-32(36)37)29(47)43-25(28(35)46)13-20-6-10-22(34)11-7-20/h4-11,16-17,24-27H,2-3,12-15H2,1H3,(H2,35,46)(H,38,40)(H,41,45)(H,42,48)(H,43,47)(H,44,49)(H4,36,37,39)/t24-,25-,26+,27-/m0/s1.

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

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 807.09 g/mol, XLogP of 0.19, 18 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-(4-chlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 90643807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).