2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid

C31H30ClF4N5O7 — CID 170314763

IUPAC2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)NC(C(=O)NN(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)c1ccccc1
InChIInChI=1S/C31H30ClF4N5O7/c1-31(2,3)27(39-28(45)16-9-10-20(37)17(32)11-16)30(47)38-25(15-7-5-4-6-8-15)29(46)40-41(13-22(43)44)21(42)14-48-26-23(35)18(33)12-19(34)24(26)36/h4-12,25,27H,13-14,37H2,1-3H3,(H,38,47)(H,39,45)(H,40,46)(H,43,44)/t25?,27-/m1/s1
InChIKeyDTDJHWFHWXDFMO-ZCJYOONXSA-N
MW696.05 g/mol
LogP3.50
Rot. Bonds11

About 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid

2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid (PubChem CID 170314763) has the molecular formula C31H30ClF4N5O7 and a molecular weight of 696.05 g/mol. Its IUPAC name is 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid
PubChem CID170314763
Molecular FormulaC31H30ClF4N5O7
Molecular Weight696.05 g/mol
Exact Mass695.18
IUPAC Name2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)NC(C(=O)NN(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)c1ccccc1
InChIInChI=1S/C31H30ClF4N5O7/c1-31(2,3)27(39-28(45)16-9-10-20(37)17(32)11-16)30(47)38-25(15-7-5-4-6-8-15)29(46)40-41(13-22(43)44)21(42)14-48-26-23(35)18(33)12-19(34)24(26)36/h4-12,25,27H,13-14,37H2,1-3H3,(H,38,47)(H,39,45)(H,40,46)(H,43,44)/t25?,27-/m1/s1
InChIKeyDTDJHWFHWXDFMO-ZCJYOONXSA-N
XLogP3.50
TPSA180.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.05
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid?
The IUPAC name of 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid (CID 170314763) is 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid is CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)NC(C(=O)NN(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)c1ccccc1.
What is the InChIKey of 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid?
The InChIKey is DTDJHWFHWXDFMO-ZCJYOONXSA-N. The full InChI is InChI=1S/C31H30ClF4N5O7/c1-31(2,3)27(39-28(45)16-9-10-20(37)17(32)11-16)30(47)38-25(15-7-5-4-6-8-15)29(46)40-41(13-22(43)44)21(42)14-48-26-23(35)18(33)12-19(34)24(26)36/h4-12,25,27H,13-14,37H2,1-3H3,(H,38,47)(H,39,45)(H,40,46)(H,43,44)/t25?,27-/m1/s1.
What are the key properties of 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid?
2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid has a molecular weight of 696.05 g/mol, XLogP of 3.50, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-phenylacetyl]amino]-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid is sourced from PubChem (CID 170314763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).