benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate

C29H31F3N4O5 — CID 177368633

IUPACbenzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate
SMILESC[C@@]1(C(=O)NCC(F)(F)F)C(=O)Nc2cc(NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C3CC3)C3CC3)ccc21
InChIInChI=1S/C29H31F3N4O5/c1-28(25(38)33-15-29(30,31)32)20-12-11-19(13-21(20)35-26(28)39)34-24(37)23(22(17-7-8-17)18-9-10-18)36-27(40)41-14-16-5-3-2-4-6-16/h2-6,11-13,17-18,22-23H,7-10,14-15H2,1H3,(H,33,38)(H,34,37)(H,35,39)(H,36,40)/t23-,28+/m0/s1
InChIKeyDJBKPBXPKAICRR-NEKDWFFYSA-N
MW572.58 g/mol
LogP4.24
Rot. Bonds10

About benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate (PubChem CID 177368633) has the molecular formula C29H31F3N4O5 and a molecular weight of 572.58 g/mol. Its IUPAC name is benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate
PubChem CID177368633
Molecular FormulaC29H31F3N4O5
Molecular Weight572.58 g/mol
Exact Mass572.22
IUPAC Namebenzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate
SMILESC[C@@]1(C(=O)NCC(F)(F)F)C(=O)Nc2cc(NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C3CC3)C3CC3)ccc21
InChIInChI=1S/C29H31F3N4O5/c1-28(25(38)33-15-29(30,31)32)20-12-11-19(13-21(20)35-26(28)39)34-24(37)23(22(17-7-8-17)18-9-10-18)36-27(40)41-14-16-5-3-2-4-6-16/h2-6,11-13,17-18,22-23H,7-10,14-15H2,1H3,(H,33,38)(H,34,37)(H,35,39)(H,36,40)/t23-,28+/m0/s1
InChIKeyDJBKPBXPKAICRR-NEKDWFFYSA-N
XLogP4.24
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.58
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate (CID 177368633) is benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate is C[C@@]1(C(=O)NCC(F)(F)F)C(=O)Nc2cc(NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C3CC3)C3CC3)ccc21.
What is the InChIKey of benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate?
The InChIKey is DJBKPBXPKAICRR-NEKDWFFYSA-N. The full InChI is InChI=1S/C29H31F3N4O5/c1-28(25(38)33-15-29(30,31)32)20-12-11-19(13-21(20)35-26(28)39)34-24(37)23(22(17-7-8-17)18-9-10-18)36-27(40)41-14-16-5-3-2-4-6-16/h2-6,11-13,17-18,22-23H,7-10,14-15H2,1H3,(H,33,38)(H,34,37)(H,35,39)(H,36,40)/t23-,28+/m0/s1.
What are the key properties of benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate has a molecular weight of 572.58 g/mol, XLogP of 4.24, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1,1-dicyclopropyl-3-[[(3R)-3-methyl-2-oxo-3-(2,2,2-trifluoroethylcarbamoyl)-1H-indol-6-yl]amino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 177368633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).