(4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid

C30H44ClN7O7 — CID 159505205

About (4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid

(4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid (PubChem CID 159505205) has the molecular formula C30H44ClN7O7 and a molecular weight of 650.18 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
• PubChem CID: 159505205
• Molecular Formula: C30H44ClN7O7
• Molecular Weight: 650.18 g/mol
• Exact Mass: 649.30
• IUPAC Name: (4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid
• SMILES: C/C(N)=N\CCC[C@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CCl)C(N)=O
• InChI: InChI=1S/C30H44ClN7O7/c1-19(32)34-14-7-10-22(28(33)43)36-25(39)17-21(16-20-8-3-2-4-9-20)35-29(44)24-11-5-6-15-38(24)30(45)23(12-13-27(41)42)37-26(40)18-31/h2-4,8-9,21-24H,5-7,10-18H2,1H3,(H2,32,34)(H2,33,43)(H,35,44)(H,36,39)(H,37,40)(H,41,42)/t21-,22-,23-,24-/m0/s1
• InChIKey: ITMBIGONCZNIHX-ZJZGAYNASA-N
• XLogP: 0.20
• TPSA: 226.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.18
LogP ≤ 5	0.20
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': 'alkyl_halide', '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 (4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid (CID 159505205) is (4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid is C/C(N)=N\CCC[C@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CCl)C(N)=O.

What is the InChIKey of (4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

The InChIKey is ITMBIGONCZNIHX-ZJZGAYNASA-N. The full InChI is InChI=1S/C30H44ClN7O7/c1-19(32)34-14-7-10-22(28(33)43)36-25(39)17-21(16-20-8-3-2-4-9-20)35-29(44)24-11-5-6-15-38(24)30(45)23(12-13-27(41)42)37-26(40)18-31/h2-4,8-9,21-24H,5-7,10-18H2,1H3,(H2,32,34)(H2,33,43)(H,35,44)(H,36,39)(H,37,40)(H,41,42)/t21-,22-,23-,24-/m0/s1.

What are the key properties of (4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid?

(4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid has a molecular weight of 650.18 g/mol, XLogP of 0.20, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[(2S)-2-[[(2S)-4-[[(2S)-1-amino-5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 159505205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).