trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide

C31H39N3O2 — CID 58466536

IUPACtrans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@H]1C[C@@H]1c1cccc(C)n1)c1ccc(-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C31H39N3O2/c1-6-21(4)29(32)19-34(31(35)28-18-27(28)30-9-7-8-22(5)33-30)25-14-10-23(11-15-25)24-12-16-26(17-13-24)36-20(2)3/h7-17,20-21,27-29H,6,18-19,32H2,1-5H3/t21-,27-,28-,29+/m0/s1
InChIKeyTWUIQZKLCFHBHV-POBVQFHHSA-N
MW485.67 g/mol
LogP6.35
Rot. Bonds10

About trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide

trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 58466536) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide
PubChem CID58466536
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Nametrans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@H]1C[C@@H]1c1cccc(C)n1)c1ccc(-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C31H39N3O2/c1-6-21(4)29(32)19-34(31(35)28-18-27(28)30-9-7-8-22(5)33-30)25-14-10-23(11-15-25)24-12-16-26(17-13-24)36-20(2)3/h7-17,20-21,27-29H,6,18-19,32H2,1-5H3/t21-,27-,28-,29+/m0/s1
InChIKeyTWUIQZKLCFHBHV-POBVQFHHSA-N
XLogP6.35
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide (CID 58466536) is trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide is CC[C@H](C)[C@H](N)CN(C(=O)[C@H]1C[C@@H]1c1cccc(C)n1)c1ccc(-c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is TWUIQZKLCFHBHV-POBVQFHHSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-6-21(4)29(32)19-34(31(35)28-18-27(28)30-9-7-8-22(5)33-30)25-14-10-23(11-15-25)24-12-16-26(17-13-24)36-20(2)3/h7-17,20-21,27-29H,6,18-19,32H2,1-5H3/t21-,27-,28-,29+/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 485.67 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58466536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).