tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

C30H39FN4O6 — CID 166873426

IUPACtert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)[C@H](CNC(=O)c1cc2cccc(-c3ccc(F)cc3)c2[nH]1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H39FN4O6/c1-29(2,3)40-27(38)32-15-14-24(36)23(35-28(39)41-30(4,5)6)17-33-26(37)22-16-19-8-7-9-21(25(19)34-22)18-10-12-20(31)13-11-18/h7-13,16,23-24,34,36H,14-15,17H2,1-6H3,(H,32,38)(H,33,37)(H,35,39)/t23-,24?/m0/s1
InChIKeyHHPMDFOFWXQAES-UXMRNZNESA-N
MW570.66 g/mol
LogP4.87
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (PubChem CID 166873426) has the molecular formula C30H39FN4O6 and a molecular weight of 570.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
PubChem CID166873426
Molecular FormulaC30H39FN4O6
Molecular Weight570.66 g/mol
Exact Mass570.29
IUPAC Nametert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)[C@H](CNC(=O)c1cc2cccc(-c3ccc(F)cc3)c2[nH]1)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H39FN4O6/c1-29(2,3)40-27(38)32-15-14-24(36)23(35-28(39)41-30(4,5)6)17-33-26(37)22-16-19-8-7-9-21(25(19)34-22)18-10-12-20(31)13-11-18/h7-13,16,23-24,34,36H,14-15,17H2,1-6H3,(H,32,38)(H,33,37)(H,35,39)/t23-,24?/m0/s1
InChIKeyHHPMDFOFWXQAES-UXMRNZNESA-N
XLogP4.87
TPSA141.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 54.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate with MolForge

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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-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate
CID 159505362
ethyl 7-(4-fluorophenyl)-1H-indole-2-carboxylate
CID 142425833
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
tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884407
tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-1H-indole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 142425937
5-fluoro-7-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 59557997
benzyl N-[(4R)-5-[[6-(4-fluorophenyl)-1H-benzimidazole-2-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 142426089
tert-butyl N-[4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884674
tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
CID 141111564
tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68925073
tert-butyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884753

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (CID 166873426) is tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is CC(C)(C)OC(=O)NCCC(O)[C@H](CNC(=O)c1cc2cccc(-c3ccc(F)cc3)c2[nH]1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The InChIKey is HHPMDFOFWXQAES-UXMRNZNESA-N. The full InChI is InChI=1S/C30H39FN4O6/c1-29(2,3)40-27(38)32-15-14-24(36)23(35-28(39)41-30(4,5)6)17-33-26(37)22-16-19-8-7-9-21(25(19)34-22)18-10-12-20(31)13-11-18/h7-13,16,23-24,34,36H,14-15,17H2,1-6H3,(H,32,38)(H,33,37)(H,35,39)/t23-,24?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate has a molecular weight of 570.66 g/mol, XLogP of 4.87, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[7-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 166873426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).