4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide

C27H31ClF3N5O5 — CID 170570555

About 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide

4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide (PubChem CID 170570555) has the molecular formula C27H31ClF3N5O5 and a molecular weight of 598.02 g/mol. Its IUPAC name is 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide
• PubChem CID: 170570555
• Molecular Formula: C27H31ClF3N5O5
• Molecular Weight: 598.02 g/mol
• Exact Mass: 597.20
• IUPAC Name: 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide
• SMILES: C=CC(=O)N(CC(O)C(F)(F)F)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C27H31ClF3N5O5/c1-5-20(38)36(14-19(37)27(29,30)31)35-24(40)21(15-9-7-6-8-10-15)33-25(41)22(26(2,3)4)34-23(39)16-11-12-18(32)17(28)13-16/h5-13,19,21-22,37H,1,14,32H2,2-4H3,(H,33,41)(H,34,39)(H,35,40)/t19?,21-,22+/m0/s1
• InChIKey: IYXBQSUKSWTUAJ-YPURBLFUSA-N
• XLogP: 2.89
• TPSA: 153.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.02
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide?

The IUPAC name of 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide (CID 170570555) is 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide.

What is the SMILES notation for 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide?

The canonical SMILES for 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide is C=CC(=O)N(CC(O)C(F)(F)F)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1.

What is the InChIKey of 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide?

The InChIKey is IYXBQSUKSWTUAJ-YPURBLFUSA-N. The full InChI is InChI=1S/C27H31ClF3N5O5/c1-5-20(38)36(14-19(37)27(29,30)31)35-24(40)21(15-9-7-6-8-10-15)33-25(41)22(26(2,3)4)34-23(39)16-11-12-18(32)17(28)13-16/h5-13,19,21-22,37H,1,14,32H2,2-4H3,(H,33,41)(H,34,39)(H,35,40)/t19?,21-,22+/m0/s1.

What are the key properties of 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide?

4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide has a molecular weight of 598.02 g/mol, XLogP of 2.89, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-chloro-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-2-oxo-1-phenyl-2-[2-prop-2-enoyl-2-(3,3,3-trifluoro-2-hydroxypropyl)hydrazinyl]ethyl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 170570555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).