(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C27H33ClN6O7 — CID 10008563

About (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10008563) has the molecular formula C27H33ClN6O7 and a molecular weight of 589.05 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 10008563
• Molecular Formula: C27H33ClN6O7
• Molecular Weight: 589.05 g/mol
• Exact Mass: 588.21
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C27H33ClN6O7/c1-16(35)32-22(15-41-26(40)18-6-3-2-4-7-18)24(37)34-21(14-17-9-11-19(28)12-10-17)23(36)33-20(25(38)39)8-5-13-31-27(29)30/h2-4,6-7,9-12,20-22H,5,8,13-15H2,1H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H4,29,30,31)/t20-,21+,22-/m0/s1
• InChIKey: KNCDHARUVQQKQA-BDTNDASRSA-N
• XLogP: 0.35
• TPSA: 215.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.05
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	6
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-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10008563) is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is KNCDHARUVQQKQA-BDTNDASRSA-N. The full InChI is InChI=1S/C27H33ClN6O7/c1-16(35)32-22(15-41-26(40)18-6-3-2-4-7-18)24(37)34-21(14-17-9-11-19(28)12-10-17)23(36)33-20(25(38)39)8-5-13-31-27(29)30/h2-4,6-7,9-12,20-22H,5,8,13-15H2,1H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H4,29,30,31)/t20-,21+,22-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 589.05 g/mol, XLogP of 0.35, 15 rotatable bonds, 6 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-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10008563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).