N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide

C22H27ClN6O3 — CID 10278297

About N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide

N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide (PubChem CID 10278297) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide
• PubChem CID: 10278297
• Molecular Formula: C22H27ClN6O3
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.18
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H27ClN6O3/c23-16-10-8-15(9-11-16)20(31)28-17(7-4-12-27-22(25)26)21(32)29-18(19(24)30)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-18H,4,7,12-13H2,(H2,24,30)(H,28,31)(H,29,32)(H4,25,26,27)/t17-,18-/m0/s1
• InChIKey: VPZWSBIEYLCLPH-ROUUACIJSA-N
• XLogP: 0.70
• TPSA: 165.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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 N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide (CID 10278297) is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide?

The InChIKey is VPZWSBIEYLCLPH-ROUUACIJSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c23-16-10-8-15(9-11-16)20(31)28-17(7-4-12-27-22(25)26)21(32)29-18(19(24)30)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-18H,4,7,12-13H2,(H2,24,30)(H,28,31)(H,29,32)(H4,25,26,27)/t17-,18-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide?

N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide has a molecular weight of 458.95 g/mol, XLogP of 0.70, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 10278297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).