(2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid

C28H27F2N3O3 — CID 57171610

IUPAC(2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](NC(=O)[C@](C)(Cc1c[nH]c2ccccc12)N(Cc1ccc(F)cc1F)C(=O)O)c1ccccc1
InChIInChI=1S/C28H27F2N3O3/c1-18(19-8-4-3-5-9-19)32-26(34)28(2,15-21-16-31-25-11-7-6-10-23(21)25)33(27(35)36)17-20-12-13-22(29)14-24(20)30/h3-14,16,18,31H,15,17H2,1-2H3,(H,32,34)(H,35,36)/t18-,28+/m1/s1
InChIKeyGCVGIZAMSHEHQD-WRHNGFHOSA-N
MW491.54 g/mol
LogP5.80
Rot. Bonds8

About (2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid

(2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid (PubChem CID 57171610) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name(2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid
PubChem CID57171610
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Name(2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](NC(=O)[C@](C)(Cc1c[nH]c2ccccc12)N(Cc1ccc(F)cc1F)C(=O)O)c1ccccc1
InChIInChI=1S/C28H27F2N3O3/c1-18(19-8-4-3-5-9-19)32-26(34)28(2,15-21-16-31-25-11-7-6-10-23(21)25)33(27(35)36)17-20-12-13-22(29)14-24(20)30/h3-14,16,18,31H,15,17H2,1-2H3,(H,32,34)(H,35,36)/t18-,28+/m1/s1
InChIKeyGCVGIZAMSHEHQD-WRHNGFHOSA-N
XLogP5.80
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-difluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamic acid
CID 67015299
(4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid
CID 67600506
[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] carbamate
CID 67811308
2-(6-fluoro-1H-indol-3-yl)-N-(1-phenylethyl)acetamide
CID 113209373
(2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 10577242
N-[1-(2,4-difluorophenyl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 51150393
N-[(2,4-difluorophenyl)methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 30707132
2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
CID 18409589
4-(1H-indol-3-yl)-N-(1-phenylethyl)butanamide
CID 4806761
(2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 57261981
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677
2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
CID 18409614

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid?
The IUPAC name of (2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid (CID 57171610) is (2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid.
What is the SMILES notation for (2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid?
The canonical SMILES for (2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid is C[C@@H](NC(=O)[C@](C)(Cc1c[nH]c2ccccc12)N(Cc1ccc(F)cc1F)C(=O)O)c1ccccc1.
What is the InChIKey of (2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid?
The InChIKey is GCVGIZAMSHEHQD-WRHNGFHOSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c1-18(19-8-4-3-5-9-19)32-26(34)28(2,15-21-16-31-25-11-7-6-10-23(21)25)33(27(35)36)17-20-12-13-22(29)14-24(20)30/h3-14,16,18,31H,15,17H2,1-2H3,(H,32,34)(H,35,36)/t18-,28+/m1/s1.
What are the key properties of (2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid?
(2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid has a molecular weight of 491.54 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methyl-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 57171610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).