tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C30H38N4O3 — CID 66889931

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccnc(-c2c[nH]c3ccccc23)c1)C1CCCCC1
InChIInChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-27(20-10-5-4-6-11-20)28(35)34-17-9-14-26(34)21-15-16-31-25(18-21)23-19-32-24-13-8-7-12-22(23)24/h7-8,12-13,15-16,18-20,26-27,32H,4-6,9-11,14,17H2,1-3H3,(H,33,36)/t26-,27-/m0/s1
InChIKeyGRXXHBBBZOVBQF-SVBPBHIXSA-N
MW502.66 g/mol
LogP6.37
Rot. Bonds5

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 66889931) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID66889931
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccnc(-c2c[nH]c3ccccc23)c1)C1CCCCC1
InChIInChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-27(20-10-5-4-6-11-20)28(35)34-17-9-14-26(34)21-15-16-31-25(18-21)23-19-32-24-13-8-7-12-22(23)24/h7-8,12-13,15-16,18-20,26-27,32H,4-6,9-11,14,17H2,1-3H3,(H,33,36)/t26-,27-/m0/s1
InChIKeyGRXXHBBBZOVBQF-SVBPBHIXSA-N
XLogP6.37
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

N-[1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 58111978
tert-butyl N-[1-cyclohexyl-2-[2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 146158007
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58446149
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane
CID 143960851
N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 25064708
N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylpropanamide
CID 90084811
tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
CID 163716658
tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate
CID 67412114
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 143960726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 66889931) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccnc(-c2c[nH]c3ccccc23)c1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is GRXXHBBBZOVBQF-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-27(20-10-5-4-6-11-20)28(35)34-17-9-14-26(34)21-15-16-31-25(18-21)23-19-32-24-13-8-7-12-22(23)24/h7-8,12-13,15-16,18-20,26-27,32H,4-6,9-11,14,17H2,1-3H3,(H,33,36)/t26-,27-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 502.66 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-(1H-indol-3-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 66889931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).