ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate

C29H33ClF3N5O6 — CID 170314791

About ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate

ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate (PubChem CID 170314791) has the molecular formula C29H33ClF3N5O6 and a molecular weight of 640.06 g/mol. Its IUPAC name is ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate
• PubChem CID: 170314791
• Molecular Formula: C29H33ClF3N5O6
• Molecular Weight: 640.06 g/mol
• Exact Mass: 639.21
• IUPAC Name: ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate
• SMILES: C=CC(=O)N(CC(=O)OCC)NC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H33ClF3N5O6/c1-6-21(39)38(15-22(40)44-7-2)37-26(42)23(16-9-8-10-18(13-16)29(31,32)33)35-27(43)24(28(3,4)5)36-25(41)17-11-12-20(34)19(30)14-17/h6,8-14,23-24H,1,7,15,34H2,2-5H3,(H,35,43)(H,36,41)(H,37,42)/t23?,24-/m1/s1
• InChIKey: XGZULHILHVIUET-XMMISQBUSA-N
• XLogP: 3.55
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.06
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate?

The IUPAC name of ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate (CID 170314791) is ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate.

What is the SMILES notation for ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate?

The canonical SMILES for ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate is C=CC(=O)N(CC(=O)OCC)NC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1cccc(C(F)(F)F)c1.

What is the InChIKey of ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate?

The InChIKey is XGZULHILHVIUET-XMMISQBUSA-N. The full InChI is InChI=1S/C29H33ClF3N5O6/c1-6-21(39)38(15-22(40)44-7-2)37-26(42)23(16-9-8-10-18(13-16)29(31,32)33)35-27(43)24(28(3,4)5)36-25(41)17-11-12-20(34)19(30)14-17/h6,8-14,23-24H,1,7,15,34H2,2-5H3,(H,35,43)(H,36,41)(H,37,42)/t23?,24-/m1/s1.

What are the key properties of ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate?

ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate has a molecular weight of 640.06 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-prop-2-enoylamino]acetate is sourced from PubChem (CID 170314791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).