benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate

C39H43F3N4O7 — CID 22851059

IUPACbenzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate
SMILESCC(C)C(NC(=O)C(C(=O)c1ccc(C(=O)N(C)C(=O)OCc2ccccc2)cc1)N(C(=O)[C@@H](N)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)F
InChIInChI=1S/C39H43F3N4O7/c1-22(2)30(43)37(51)46(29-19-27-13-9-10-14-28(27)20-29)32(35(49)44-31(23(3)4)34(48)39(40,41)42)33(47)25-15-17-26(18-16-25)36(50)45(5)38(52)53-21-24-11-7-6-8-12-24/h6-18,22-23,29-32H,19-21,43H2,1-5H3,(H,44,49)/t30-,31?,32?/m0/s1
InChIKeyBDQROEGDAWEOAP-NVVYMUDLSA-N
MW736.79 g/mol
LogP4.90
Rot. Bonds13

About benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate

benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate (PubChem CID 22851059) has the molecular formula C39H43F3N4O7 and a molecular weight of 736.79 g/mol. Its IUPAC name is benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate
PubChem CID22851059
Molecular FormulaC39H43F3N4O7
Molecular Weight736.79 g/mol
Exact Mass736.31
IUPAC Namebenzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate
SMILESCC(C)C(NC(=O)C(C(=O)c1ccc(C(=O)N(C)C(=O)OCc2ccccc2)cc1)N(C(=O)[C@@H](N)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)F
InChIInChI=1S/C39H43F3N4O7/c1-22(2)30(43)37(51)46(29-19-27-13-9-10-14-28(27)20-29)32(35(49)44-31(23(3)4)34(48)39(40,41)42)33(47)25-15-17-26(18-16-25)36(50)45(5)38(52)53-21-24-11-7-6-8-12-24/h6-18,22-23,29-32H,19-21,43H2,1-5H3,(H,44,49)/t30-,31?,32?/m0/s1
InChIKeyBDQROEGDAWEOAP-NVVYMUDLSA-N
XLogP4.90
TPSA156.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.79
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 73349817
benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 67784510
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
(4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid
CID 11758501
benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate
CID 66564953
benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate
CID 126712426
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate
CID 77143795
benzyl N-(1,3-dihydroisoindol-2-yl)-N-methylcarbamate
CID 133060158
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566840
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate (CID 22851059) is benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate is CC(C)C(NC(=O)C(C(=O)c1ccc(C(=O)N(C)C(=O)OCc2ccccc2)cc1)N(C(=O)[C@@H](N)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate?
The InChIKey is BDQROEGDAWEOAP-NVVYMUDLSA-N. The full InChI is InChI=1S/C39H43F3N4O7/c1-22(2)30(43)37(51)46(29-19-27-13-9-10-14-28(27)20-29)32(35(49)44-31(23(3)4)34(48)39(40,41)42)33(47)25-15-17-26(18-16-25)36(50)45(5)38(52)53-21-24-11-7-6-8-12-24/h6-18,22-23,29-32H,19-21,43H2,1-5H3,(H,44,49)/t30-,31?,32?/m0/s1.
What are the key properties of benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate?
benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate has a molecular weight of 736.79 g/mol, XLogP of 4.90, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate is sourced from PubChem (CID 22851059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).