tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate

C36H35F2N5O4 — CID 90162570

IUPACtert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(NC(=O)OC(C)(C)C)cc23)c1
InChIInChI=1S/C36H35F2N5O4/c1-36(2,3)47-35(46)42-27-10-11-30-29(19-27)24(20-41-30)17-32(44)43-31(15-21-13-25(37)18-26(38)14-21)33-28(9-6-12-40-33)22-7-5-8-23(16-22)34(45)39-4/h5-14,16,18-20,31,41H,15,17H2,1-4H3,(H,39,45)(H,42,46)(H,43,44)/t31-/m0/s1
InChIKeyPBARBIIPLVAZGS-HKBQPEDESA-N
MW639.70 g/mol
LogP6.86
Rot. Bonds9

About tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate

tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate (PubChem CID 90162570) has the molecular formula C36H35F2N5O4 and a molecular weight of 639.70 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate
PubChem CID90162570
Molecular FormulaC36H35F2N5O4
Molecular Weight639.70 g/mol
Exact Mass639.27
IUPAC Nametert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(NC(=O)OC(C)(C)C)cc23)c1
InChIInChI=1S/C36H35F2N5O4/c1-36(2,3)47-35(46)42-27-10-11-30-29(19-27)24(20-41-30)17-32(44)43-31(15-21-13-25(37)18-26(38)14-21)33-28(9-6-12-40-33)22-7-5-8-23(16-22)34(45)39-4/h5-14,16,18-20,31,41H,15,17H2,1-4H3,(H,39,45)(H,42,46)(H,43,44)/t31-/m0/s1
InChIKeyPBARBIIPLVAZGS-HKBQPEDESA-N
XLogP6.86
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate (CID 90162570) is tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate is CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(NC(=O)OC(C)(C)C)cc23)c1.
What is the InChIKey of tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate?
The InChIKey is PBARBIIPLVAZGS-HKBQPEDESA-N. The full InChI is InChI=1S/C36H35F2N5O4/c1-36(2,3)47-35(46)42-27-10-11-30-29(19-27)24(20-41-30)17-32(44)43-31(15-21-13-25(37)18-26(38)14-21)33-28(9-6-12-40-33)22-7-5-8-23(16-22)34(45)39-4/h5-14,16,18-20,31,41H,15,17H2,1-4H3,(H,39,45)(H,42,46)(H,43,44)/t31-/m0/s1.
What are the key properties of tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate?
tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate has a molecular weight of 639.70 g/mol, XLogP of 6.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate is sourced from PubChem (CID 90162570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).