tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate

C23H35N5O5 — CID 91026354

IUPACtert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate
SMILESCOc1cc(O)n([C@@H](CC2CCCC2)C(=O)Nc2ccn(CCNC(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C23H35N5O5/c1-23(2,3)33-22(31)24-10-12-27-11-9-19(26-27)25-21(30)18(13-16-7-5-6-8-16)28-15-17(32-4)14-20(28)29/h9,11,14-16,18,29H,5-8,10,12-13H2,1-4H3,(H,24,31)(H,25,26,30)/t18-/m0/s1
InChIKeyDDMKWGVIDMHUEK-SFHVURJKSA-N
MW461.56 g/mol
LogP3.68
Rot. Bonds9

About tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate (PubChem CID 91026354) has the molecular formula C23H35N5O5 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate
PubChem CID91026354
Molecular FormulaC23H35N5O5
Molecular Weight461.56 g/mol
Exact Mass461.26
IUPAC Nametert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate
SMILESCOc1cc(O)n([C@@H](CC2CCCC2)C(=O)Nc2ccn(CCNC(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C23H35N5O5/c1-23(2,3)33-22(31)24-10-12-27-11-9-19(26-27)25-21(30)18(13-16-7-5-6-8-16)28-15-17(32-4)14-20(28)29/h9,11,14-16,18,29H,5-8,10,12-13H2,1-4H3,(H,24,31)(H,25,26,30)/t18-/m0/s1
InChIKeyDDMKWGVIDMHUEK-SFHVURJKSA-N
XLogP3.68
TPSA119.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-3-cyclopentyl-2-(4-cyclopentyloxy-2-hydroxypyrrol-1-yl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 91286970
(2S)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-[2-hydroxy-4-(propan-2-ylamino)pyrrol-1-yl]propanamide
CID 90871398
3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)propanamide
CID 91100751
(2S)-3-cyclohexyl-2-[4-(2,6-difluorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[(2S)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide
CID 90978749
(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide
CID 91040216
[5-[3-[[(2S)-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]-2-methylpentan-2-yl] carbamate
CID 151948623
(2S)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 67312887
3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-(1-propylpyrazol-3-yl)propanamide
CID 67504582
3-cyclopentyl-2-(1-hydroxy-1,3-dihydroisoindol-2-yl)-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
CID 163572471
3-cyclopentyl-N-[1-(3-hydroxypropyl)pyrazol-3-yl]-2-[6-oxo-4-[2-(trifluoromethoxy)phenoxy]pyridazin-1-yl]propanamide
CID 143878437
3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 66898726
tert-butyl N-[(2R)-1-[[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 60622726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate (CID 91026354) is tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate is COc1cc(O)n([C@@H](CC2CCCC2)C(=O)Nc2ccn(CCNC(=O)OC(C)(C)C)n2)c1.
What is the InChIKey of tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate?
The InChIKey is DDMKWGVIDMHUEK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H35N5O5/c1-23(2,3)33-22(31)24-10-12-27-11-9-19(26-27)25-21(30)18(13-16-7-5-6-8-16)28-15-17(32-4)14-20(28)29/h9,11,14-16,18,29H,5-8,10,12-13H2,1-4H3,(H,24,31)(H,25,26,30)/t18-/m0/s1.
What are the key properties of tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate has a molecular weight of 461.56 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[(2S)-3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)propanoyl]amino]pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 91026354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).