tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate

C26H32FN3O4 — CID 175625877

IUPACtert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate
SMILESC[C@H](CNC(=O)c1[nH]c2ccccc2c1-c1ccc(F)cc1)CC(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H32FN3O4/c1-16(13-19(31)15-29-25(33)34-26(2,3)4)14-28-24(32)23-22(17-9-11-18(27)12-10-17)20-7-5-6-8-21(20)30-23/h5-12,16,19,30-31H,13-15H2,1-4H3,(H,28,32)(H,29,33)/t16-,19?/m0/s1
InChIKeyVAUQAKQEHNADNE-UCFFOFKASA-N
MW469.56 g/mol
LogP4.62
Rot. Bonds8

About tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate

tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate (PubChem CID 175625877) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate
PubChem CID175625877
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Nametert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate
SMILESC[C@H](CNC(=O)c1[nH]c2ccccc2c1-c1ccc(F)cc1)CC(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H32FN3O4/c1-16(13-19(31)15-29-25(33)34-26(2,3)4)14-28-24(32)23-22(17-9-11-18(27)12-10-17)20-7-5-6-8-21(20)30-23/h5-12,16,19,30-31H,13-15H2,1-4H3,(H,28,32)(H,29,33)/t16-,19?/m0/s1
InChIKeyVAUQAKQEHNADNE-UCFFOFKASA-N
XLogP4.62
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 166873095
tert-butyl N-[(2S)-1-[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 166873133
tert-butyl N-[(2S)-1-[[3-(4-cyanophenyl)-5-fluoro-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxypentan-2-yl]carbamate
CID 171762570
tert-butyl N-[[(1R,2R,3R)-3-[[(5-fluoro-3-phenyl-1H-indole-2-carbonyl)amino]methyl]-2-hydroxycyclopentyl]methyl]carbamate
CID 175625984
tert-butyl N-[(2S)-1-[[3-(4-fluorophenyl)-7-methoxy-1H-indole-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 154962198
N-[(2S)-2,5-diamino-4-hydroxypentyl]-3-phenyl-1H-indole-2-carboxamide;hydrochloride
CID 171762533
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid
CID 170832944
tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate
CID 159505362
N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 154944429
tert-butyl N-[(2R)-1-[(3-cyclopentyl-1H-indole-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tri(propan-2-yl)silyloxybutan-2-yl]carbamate
CID 171762465
4-(4-fluorophenyl)-3-(2-methylpropanoyl)-1H-quinolin-2-one
CID 166442469
[(2S)-1-[[3,6-bis(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-(carboxyamino)hexan-2-yl]carbamic acid
CID 154944458

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate (CID 175625877) is tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate is C[C@H](CNC(=O)c1[nH]c2ccccc2c1-c1ccc(F)cc1)CC(O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate?
The InChIKey is VAUQAKQEHNADNE-UCFFOFKASA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-16(13-19(31)15-29-25(33)34-26(2,3)4)14-28-24(32)23-22(17-9-11-18(27)12-10-17)20-7-5-6-8-21(20)30-23/h5-12,16,19,30-31H,13-15H2,1-4H3,(H,28,32)(H,29,33)/t16-,19?/m0/s1.
What are the key properties of tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate?
tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate has a molecular weight of 469.56 g/mol, XLogP of 4.62, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-5-[[3-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2-hydroxy-4-methylpentyl]carbamate is sourced from PubChem (CID 175625877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).