tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate

C30H37ClFN5O6 — CID 170570717

About tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate

tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate (PubChem CID 170570717) has the molecular formula C30H37ClFN5O6 and a molecular weight of 618.11 g/mol. Its IUPAC name is tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate
• PubChem CID: 170570717
• Molecular Formula: C30H37ClFN5O6
• Molecular Weight: 618.11 g/mol
• Exact Mass: 617.24
• IUPAC Name: tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate
• SMILES: C=C(F)C(=O)N(CC(=O)OC(C)(C)C)NC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C30H37ClFN5O6/c1-17(32)28(42)37(16-22(38)43-30(5,6)7)36-26(40)23(18-11-9-8-10-12-18)34-27(41)24(29(2,3)4)35-25(39)19-13-14-21(33)20(31)15-19/h8-15,23-24H,1,16,33H2,2-7H3,(H,34,41)(H,35,39)(H,36,40)/t23?,24-/m1/s1
• InChIKey: YWZKUURTLPNBEN-XMMISQBUSA-N
• XLogP: 3.61
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.11
LogP ≤ 5	3.61
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 tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate?

The IUPAC name of tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate (CID 170570717) is tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate.

What is the SMILES notation for tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate?

The canonical SMILES for tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate is C=C(F)C(=O)N(CC(=O)OC(C)(C)C)NC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate?

The InChIKey is YWZKUURTLPNBEN-XMMISQBUSA-N. The full InChI is InChI=1S/C30H37ClFN5O6/c1-17(32)28(42)37(16-22(38)43-30(5,6)7)36-26(40)23(18-11-9-8-10-12-18)34-27(41)24(29(2,3)4)35-25(39)19-13-14-21(33)20(31)15-19/h8-15,23-24H,1,16,33H2,2-7H3,(H,34,41)(H,35,39)(H,36,40)/t23?,24-/m1/s1.

What are the key properties of tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate?

tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate has a molecular weight of 618.11 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-(2-fluoroprop-2-enoyl)amino]acetate is sourced from PubChem (CID 170570717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).