2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

C20H29N3O4S — CID 69466472

IUPAC2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(CCCSC1(CC(=O)O)Nc2ccccc2N1)C1CC1
InChIInChI=1S/C20H29N3O4S/c1-19(2,3)27-18(26)23(14-9-10-14)11-6-12-28-20(13-17(24)25)21-15-7-4-5-8-16(15)22-20/h4-5,7-8,14,21-22H,6,9-13H2,1-3H3,(H,24,25)
InChIKeyCFCQBDLFAPZEMA-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.18
Rot. Bonds8

About 2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69466472) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69466472
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(CCCSC1(CC(=O)O)Nc2ccccc2N1)C1CC1
InChIInChI=1S/C20H29N3O4S/c1-19(2,3)27-18(26)23(14-9-10-14)11-6-12-28-20(13-17(24)25)21-15-7-4-5-8-16(15)22-20/h4-5,7-8,14,21-22H,6,9-13H2,1-3H3,(H,24,25)
InChIKeyCFCQBDLFAPZEMA-UHFFFAOYSA-N
XLogP4.18
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-butyl-N-cyclopropylcarbamate
CID 63788161
tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate
CID 60518663
tert-butyl N-[3-(benzenesulfonyl)propyl]-N-cyclohexylcarbamate
CID 19593183
tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate
CID 159612992
tert-butyl N-cyclobutyl-N-(3-hydroxypropyl)carbamate
CID 22397314
tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate
CID 58996395
tert-butyl N-(3-aminopropyl)-N-(4-methylcyclohexyl)carbamate
CID 50987781
tert-butyl N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylcarbamate
CID 156539010
tert-butyl N-cyclopropyl-N-[2-(3-methylsulfanylpropylamino)ethyl]carbamate
CID 107246302
tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 22894079
tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate
CID 58996527
tert-butyl N-cyclopropyl-N-[3-(prop-2-ynylamino)propyl]carbamate
CID 107242920

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69466472) is 2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is CC(C)(C)OC(=O)N(CCCSC1(CC(=O)O)Nc2ccccc2N1)C1CC1.
What is the InChIKey of 2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is CFCQBDLFAPZEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-19(2,3)27-18(26)23(14-9-10-14)11-6-12-28-20(13-17(24)25)21-15-7-4-5-8-16(15)22-20/h4-5,7-8,14,21-22H,6,9-13H2,1-3H3,(H,24,25).
What are the key properties of 2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 407.54 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69466472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).