3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid

C25H33N5O5 — CID 139937993

IUPAC3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid
SMILESCn1cc(NC(=O)NCc2ccccc2)cc1C(=O)NCC(=O)NC(CC(=O)O)C1CCCCC1
InChIInChI=1S/C25H33N5O5/c1-30-16-19(28-25(35)27-14-17-8-4-2-5-9-17)12-21(30)24(34)26-15-22(31)29-20(13-23(32)33)18-10-6-3-7-11-18/h2,4-5,8-9,12,16,18,20H,3,6-7,10-11,13-15H2,1H3,(H,26,34)(H,29,31)(H,32,33)(H2,27,28,35)
InChIKeyBAIQNBWCAKKOQA-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.62
Rot. Bonds10

About 3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid

3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 139937993) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid
PubChem CID139937993
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Name3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid
SMILESCn1cc(NC(=O)NCc2ccccc2)cc1C(=O)NCC(=O)NC(CC(=O)O)C1CCCCC1
InChIInChI=1S/C25H33N5O5/c1-30-16-19(28-25(35)27-14-17-8-4-2-5-9-17)12-21(30)24(34)26-15-22(31)29-20(13-23(32)33)18-10-6-3-7-11-18/h2,4-5,8-9,12,16,18,20H,3,6-7,10-11,13-15H2,1H3,(H,26,34)(H,29,31)(H,32,33)(H2,27,28,35)
InChIKeyBAIQNBWCAKKOQA-UHFFFAOYSA-N
XLogP2.62
TPSA141.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid with MolForge

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Related Compounds

3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid
CID 139938018
3-[(2-benzamidoacetyl)amino]-3-cyclopropylpropanoic acid
CID 81368878
2-(benzylcarbamoylamino)-2-cyclohexylacetic acid
CID 61182880
N-benzyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46422728
N-(2-amino-1-cyclohexylethyl)-2-[(4-chlorophenyl)methylcarbamoylamino]acetamide;hydrochloride
CID 119590150
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
N-benzyl-2-(cyclopentylamino)acetamide
CID 43084459
N-[4-(benzylcarbamoylamino)phenyl]-3-methylbutanamide
CID 32537851
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-phenylurea
CID 50875367
benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 58945282
1-benzyl-3-[4-(cyclopentylsulfamoyl)phenyl]urea
CID 119045094

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid (CID 139937993) is 3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid is Cn1cc(NC(=O)NCc2ccccc2)cc1C(=O)NCC(=O)NC(CC(=O)O)C1CCCCC1.
What is the InChIKey of 3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is BAIQNBWCAKKOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-30-16-19(28-25(35)27-14-17-8-4-2-5-9-17)12-21(30)24(34)26-15-22(31)29-20(13-23(32)33)18-10-6-3-7-11-18/h2,4-5,8-9,12,16,18,20H,3,6-7,10-11,13-15H2,1H3,(H,26,34)(H,29,31)(H,32,33)(H2,27,28,35).
What are the key properties of 3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid?
3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 483.57 g/mol, XLogP of 2.62, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-(benzylcarbamoylamino)-1-methylpyrrole-2-carbonyl]amino]acetyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 139937993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).