cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide

C26H37N3O2 — CID 11894178

IUPACcis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C26H37N3O2/c1-5-6-15-28(26(31)24-16-23(24)21-11-8-7-9-12-21)19-25(30)29(17-20(2)3)18-22-13-10-14-27(22)4/h7-14,20,23-24H,5-6,15-19H2,1-4H3/t23-,24-/m0/s1
InChIKeyJEYSCJQYWKYELN-ZEQRLZLVSA-N
MW423.60 g/mol
LogP4.44
Rot. Bonds11

About cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide

cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 11894178) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID11894178
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Namecis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C26H37N3O2/c1-5-6-15-28(26(31)24-16-23(24)21-11-8-7-9-12-21)19-25(30)29(17-20(2)3)18-22-13-10-14-27(22)4/h7-14,20,23-24H,5-6,15-19H2,1-4H3/t23-,24-/m0/s1
InChIKeyJEYSCJQYWKYELN-ZEQRLZLVSA-N
XLogP4.44
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 3366824
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide
CID 4018856
trans-(1R,2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylcyclopropane-1-carboxamide
CID 11897723
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 3309618
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 3309616
2-[butyl(ethylcarbamoyl)amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3601596
4-bromo-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3938676
N-(2-methylpropyl)-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]propanamide
CID 42767748
N-butyl-3-fluoro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4016065
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylcyclopropane-1-carboxamide
CID 3902586
N-cyclopropyl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 3996003
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide
CID 3901857

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide (CID 11894178) is cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide is CCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)[C@H]1C[C@H]1c1ccccc1.
What is the InChIKey of cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is JEYSCJQYWKYELN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-5-6-15-28(26(31)24-16-23(24)21-11-8-7-9-12-21)19-25(30)29(17-20(2)3)18-22-13-10-14-27(22)4/h7-14,20,23-24H,5-6,15-19H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 423.60 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 11894178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).