ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate

C33H33ClF5N5O7 — CID 170314958

About ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate

ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate (PubChem CID 170314958) has the molecular formula C33H33ClF5N5O7 and a molecular weight of 742.10 g/mol. Its IUPAC name is ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
• PubChem CID: 170314958
• Molecular Formula: C33H33ClF5N5O7
• Molecular Weight: 742.10 g/mol
• Exact Mass: 741.20
• IUPAC Name: ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
• SMILES: CCOC(=O)CN(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1)C(=O)COc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C33H33ClF5N5O7/c1-5-50-21(46)14-44(20(45)15-51-28-25(38)23(36)22(35)24(37)26(28)39)43-31(48)27(16-9-7-6-8-10-16)41-32(49)29(33(2,3)4)42-30(47)17-11-12-19(40)18(34)13-17/h6-13,27,29H,5,14-15,40H2,1-4H3,(H,41,49)(H,42,47)(H,43,48)/t27-,29+/m0/s1
• InChIKey: MUYKEYACTQIZMQ-LMSSTIIKSA-N
• XLogP: 4.12
• TPSA: 169.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.10
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate (CID 170314958) is ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate is CCOC(=O)CN(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1ccccc1)C(=O)COc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?

The InChIKey is MUYKEYACTQIZMQ-LMSSTIIKSA-N. The full InChI is InChI=1S/C33H33ClF5N5O7/c1-5-50-21(46)14-44(20(45)15-51-28-25(38)23(36)22(35)24(37)26(28)39)43-31(48)27(16-9-7-6-8-10-16)41-32(49)29(33(2,3)4)42-30(47)17-11-12-19(40)18(34)13-17/h6-13,27,29H,5,14-15,40H2,1-4H3,(H,41,49)(H,42,47)(H,43,48)/t27-,29+/m0/s1.

What are the key properties of ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?

ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate has a molecular weight of 742.10 g/mol, XLogP of 4.12, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2S)-2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate is sourced from PubChem (CID 170314958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).