2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid

C28H32ClN5O8 — CID 170314712

About 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid

2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid (PubChem CID 170314712) has the molecular formula C28H32ClN5O8 and a molecular weight of 602.04 g/mol. Its IUPAC name is 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid
• PubChem CID: 170314712
• Molecular Formula: C28H32ClN5O8
• Molecular Weight: 602.04 g/mol
• Exact Mass: 601.19
• IUPAC Name: 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid
• SMILES: COC(=O)/C=C/C(=O)N(CC(=O)O)NC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C28H32ClN5O8/c1-28(2,3)24(32-25(39)17-10-11-19(30)18(29)14-17)27(41)31-23(16-8-6-5-7-9-16)26(40)33-34(15-21(36)37)20(35)12-13-22(38)42-4/h5-14,23-24H,15,30H2,1-4H3,(H,31,41)(H,32,39)(H,33,40)(H,36,37)/b13-12+/t23?,24-/m1/s1
• InChIKey: YNEWOHSOLKKLPN-NZZDUDRTSA-N
• XLogP: 1.60
• TPSA: 197.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.04
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid?

The IUPAC name of 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid (CID 170314712) is 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid.

What is the SMILES notation for 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid?

The canonical SMILES for 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid is COC(=O)/C=C/C(=O)N(CC(=O)O)NC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1.

What is the InChIKey of 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid?

The InChIKey is YNEWOHSOLKKLPN-NZZDUDRTSA-N. The full InChI is InChI=1S/C28H32ClN5O8/c1-28(2,3)24(32-25(39)17-10-11-19(30)18(29)14-17)27(41)31-23(16-8-6-5-7-9-16)26(40)33-34(15-21(36)37)20(35)12-13-22(38)42-4/h5-14,23-24H,15,30H2,1-4H3,(H,31,41)(H,32,39)(H,33,40)(H,36,37)/b13-12+/t23?,24-/m1/s1.

What are the key properties of 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid?

2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid has a molecular weight of 602.04 g/mol, XLogP of 1.60, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[(E)-4-methoxy-4-oxobut-2-enoyl]amino]acetic acid is sourced from PubChem (CID 170314712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).