[(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate

C22H32N6O3 — CID 162369134

IUPAC[(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1CC[C@@H](C2CC(NC(=O)Cc3ccc4nc(C)[nH]c4c3)NN2)C1
InChIInChI=1S/C22H32N6O3/c1-3-8-23-22(30)31-16-6-5-15(11-16)18-12-20(28-27-18)26-21(29)10-14-4-7-17-19(9-14)25-13(2)24-17/h4,7,9,15-16,18,20,27-28H,3,5-6,8,10-12H2,1-2H3,(H,23,30)(H,24,25)(H,26,29)/t15-,16+,18?,20?/m1/s1
InChIKeyGOMMWKKHAYGARW-NVOXVDHGSA-N
MW428.54 g/mol
LogP2.03
Rot. Bonds7

About [(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate

[(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate (PubChem CID 162369134) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is [(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate
PubChem CID162369134
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name[(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate
SMILESCCCNC(=O)O[C@H]1CC[C@@H](C2CC(NC(=O)Cc3ccc4nc(C)[nH]c4c3)NN2)C1
InChIInChI=1S/C22H32N6O3/c1-3-8-23-22(30)31-16-6-5-15(11-16)18-12-20(28-27-18)26-21(29)10-14-4-7-17-19(9-14)25-13(2)24-17/h4,7,9,15-16,18,20,27-28H,3,5-6,8,10-12H2,1-2H3,(H,23,30)(H,24,25)(H,26,29)/t15-,16+,18?,20?/m1/s1
InChIKeyGOMMWKKHAYGARW-NVOXVDHGSA-N
XLogP2.03
TPSA120.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,3S)-3-[5-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
CID 162369173
[(1R,3S)-3-[5-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate
CID 162369313
2-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]acetic acid
CID 82498408
[(1S,3R)-3-[5-[[2-(3,5-difluorophenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(oxan-3-ylmethyl)carbamate
CID 162369364
[(1R,3S)-3-[5-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-tert-butylcarbamate
CID 162369280
N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]propanamide
CID 110791451
1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
CID 154907116
[(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 162369262
N',N'-dimethyl-2-(2-methyl-3H-benzimidazol-5-yl)acetohydrazide
CID 116847491
2-methyl-N-propyl-3H-benzimidazole-5-carboxamide
CID 594617
[(1R,3S)-3-[5-[[2-[4-(difluoromethyl)-2-pyridinyl]acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 162369336
[(1R,3S)-3-[5-[[2-(2-ethylsulfonylphenyl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 162369142

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate?
The IUPAC name of [(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate (CID 162369134) is [(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate.
What is the SMILES notation for [(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate?
The canonical SMILES for [(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate is CCCNC(=O)O[C@H]1CC[C@@H](C2CC(NC(=O)Cc3ccc4nc(C)[nH]c4c3)NN2)C1.
What is the InChIKey of [(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate?
The InChIKey is GOMMWKKHAYGARW-NVOXVDHGSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-3-8-23-22(30)31-16-6-5-15(11-16)18-12-20(28-27-18)26-21(29)10-14-4-7-17-19(9-14)25-13(2)24-17/h4,7,9,15-16,18,20,27-28H,3,5-6,8,10-12H2,1-2H3,(H,23,30)(H,24,25)(H,26,29)/t15-,16+,18?,20?/m1/s1.
What are the key properties of [(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate?
[(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate has a molecular weight of 428.54 g/mol, XLogP of 2.03, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[5-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propylcarbamate is sourced from PubChem (CID 162369134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).