cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide

C30H36N2O2S — CID 93113864

IUPACcis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@H](C)CN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C30H36N2O2S/c1-4-22(2)18-32(30(34)28-17-27(28)25-13-9-6-10-14-25)21-29(33)31(19-24-11-7-5-8-12-24)20-26-16-15-23(3)35-26/h5-16,22,27-28H,4,17-21H2,1-3H3/t22-,27-,28-/m0/s1
InChIKeyCHFAXGRXYFFSHQ-FAQZDJIUSA-N
MW488.70 g/mol
LogP6.26
Rot. Bonds11

About cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 93113864) has the molecular formula C30H36N2O2S and a molecular weight of 488.70 g/mol. Its IUPAC name is cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID93113864
Molecular FormulaC30H36N2O2S
Molecular Weight488.70 g/mol
Exact Mass488.25
IUPAC Namecis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@H](C)CN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C30H36N2O2S/c1-4-22(2)18-32(30(34)28-17-27(28)25-13-9-6-10-14-25)21-29(33)31(19-24-11-7-5-8-12-24)20-26-16-15-23(3)35-26/h5-16,22,27-28H,4,17-21H2,1-3H3/t22-,27-,28-/m0/s1
InChIKeyCHFAXGRXYFFSHQ-FAQZDJIUSA-N
XLogP6.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7337704
trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 93114075
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide
CID 92948401
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide
CID 92955375
2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3668488
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylbutyl)cyclopentanecarboxamide
CID 4017042
(2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide
CID 7271354
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7231353
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide
CID 92925168
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide
CID 7416953
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylcyclopropanecarboxamide
CID 1059817
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-2-methylpropanamide
CID 3892884

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide (CID 93113864) is cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide is CC[C@H](C)CN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)[C@H]1C[C@H]1c1ccccc1.
What is the InChIKey of cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is CHFAXGRXYFFSHQ-FAQZDJIUSA-N. The full InChI is InChI=1S/C30H36N2O2S/c1-4-22(2)18-32(30(34)28-17-27(28)25-13-9-6-10-14-25)21-29(33)31(19-24-11-7-5-8-12-24)20-26-16-15-23(3)35-26/h5-16,22,27-28H,4,17-21H2,1-3H3/t22-,27-,28-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 488.70 g/mol, XLogP of 6.26, 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-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 93113864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).