cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide

C27H32N2O — CID 11893830

IUPACcis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)[C@@H](C)N(Cc1cccn1Cc1ccccc1)C(=O)[C@@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C27H32N2O/c1-20(2)21(3)29(27(30)26-17-25(26)23-13-8-5-9-14-23)19-24-15-10-16-28(24)18-22-11-6-4-7-12-22/h4-16,20-21,25-26H,17-19H2,1-3H3/t21-,25-,26-/m1/s1
InChIKeyTUHJUHLTIOPHHA-LPPUWEFUSA-N
MW400.57 g/mol
LogP5.71
Rot. Bonds8

About cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide

cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 11893830) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID11893830
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Namecis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)[C@@H](C)N(Cc1cccn1Cc1ccccc1)C(=O)[C@@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C27H32N2O/c1-20(2)21(3)29(27(30)26-17-25(26)23-13-8-5-9-14-23)19-24-15-10-16-28(24)18-22-11-6-4-7-12-22/h4-16,20-21,25-26H,17-19H2,1-3H3/t21-,25-,26-/m1/s1
InChIKeyTUHJUHLTIOPHHA-LPPUWEFUSA-N
XLogP5.71
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide
CID 3901857
N-[(1-benzylpyrrol-2-yl)methyl]-2-methyl-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 810278
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-(3-methylbutan-2-yl)acetamide
CID 42763126
N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide
CID 42663176
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2S)-3-methylbutan-2-yl]naphthalene-2-carboxamide
CID 7398373
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-[(2R)-3-methylbutan-2-yl]urea
CID 7494930
N-[(1-benzylpyrrol-2-yl)methyl]-4-ethyl-N-(3-methylbutan-2-yl)benzamide
CID 42763120
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 4221110
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 5210627
(3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide
CID 7412213
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
CID 5005716
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-propan-2-ylcyclopentanecarboxamide
CID 42776764

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide (CID 11893830) is cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide is CC(C)[C@@H](C)N(Cc1cccn1Cc1ccccc1)C(=O)[C@@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is TUHJUHLTIOPHHA-LPPUWEFUSA-N. The full InChI is InChI=1S/C27H32N2O/c1-20(2)21(3)29(27(30)26-17-25(26)23-13-8-5-9-14-23)19-24-15-10-16-28(24)18-22-11-6-4-7-12-22/h4-16,20-21,25-26H,17-19H2,1-3H3/t21-,25-,26-/m1/s1.
What are the key properties of cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 400.57 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 11893830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).