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

C34H32ClF8N5O7 — CID 170314766

IUPACethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
SMILESCCOC(=O)CN(NC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1cccc(C(F)(F)F)c1)C(=O)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C34H32ClF8N5O7/c1-5-54-21(50)13-48(20(49)14-55-28-25(39)23(37)22(36)24(38)26(28)40)47-31(52)27(15-7-6-8-17(11-15)34(41,42)43)45-32(53)29(33(2,3)4)46-30(51)16-9-10-19(44)18(35)12-16/h6-12,27,29H,5,13-14,44H2,1-4H3,(H,45,53)(H,46,51)(H,47,52)/t27?,29-/m1/s1
InChIKeyDYKXRSXHXNDWOR-ZBAATNBSSA-N
MW810.09 g/mol
LogP5.14
Rot. Bonds12

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

ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate (PubChem CID 170314766) has the molecular formula C34H32ClF8N5O7 and a molecular weight of 810.09 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]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
PubChem CID170314766
Molecular FormulaC34H32ClF8N5O7
Molecular Weight810.09 g/mol
Exact Mass809.19
IUPAC Nameethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate
SMILESCCOC(=O)CN(NC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1cccc(C(F)(F)F)c1)C(=O)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C34H32ClF8N5O7/c1-5-54-21(50)13-48(20(49)14-55-28-25(39)23(37)22(36)24(38)26(28)40)47-31(52)27(15-7-6-8-17(11-15)34(41,42)43)45-32(53)29(33(2,3)4)46-30(51)16-9-10-19(44)18(35)12-16/h6-12,27,29H,5,13-14,44H2,1-4H3,(H,45,53)(H,46,51)(H,47,52)/t27?,29-/m1/s1
InChIKeyDYKXRSXHXNDWOR-ZBAATNBSSA-N
XLogP5.14
TPSA169.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.09
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate with MolForge

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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]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]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]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate (CID 170314766) is ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]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]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]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]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate is CCOC(=O)CN(NC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1cccc(C(F)(F)F)c1)C(=O)COc1c(F)c(F)c(F)c(F)c1F.
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]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?
The InChIKey is DYKXRSXHXNDWOR-ZBAATNBSSA-N. The full InChI is InChI=1S/C34H32ClF8N5O7/c1-5-54-21(50)13-48(20(49)14-55-28-25(39)23(37)22(36)24(38)26(28)40)47-31(52)27(15-7-6-8-17(11-15)34(41,42)43)45-32(53)29(33(2,3)4)46-30(51)16-9-10-19(44)18(35)12-16/h6-12,27,29H,5,13-14,44H2,1-4H3,(H,45,53)(H,46,51)(H,47,52)/t27?,29-/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]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate?
ethyl 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetyl]amino]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate has a molecular weight of 810.09 g/mol, XLogP of 5.14, 12 rotatable bonds, 4 hydrogen bond donors, and 8 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]-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]amino]acetate is sourced from PubChem (CID 170314766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).