trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide

C30H37N3O2 — CID 51348672

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C30H37N3O2/c1-5-21(4)28(31)19-33(30(34)27-18-26(27)29-8-6-7-17-32-29)24-13-9-22(10-14-24)23-11-15-25(16-12-23)35-20(2)3/h6-17,20-21,26-28H,5,18-19,31H2,1-4H3/t21-,26+,27+,28+/m0/s1
InChIKeyLZUIELTTXOOADX-RFNYNIMXSA-N
MW471.65 g/mol
LogP6.05
Rot. Bonds10

About trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 51348672) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
PubChem CID51348672
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C30H37N3O2/c1-5-21(4)28(31)19-33(30(34)27-18-26(27)29-8-6-7-17-32-29)24-13-9-22(10-14-24)23-11-15-25(16-12-23)35-20(2)3/h6-17,20-21,26-28H,5,18-19,31H2,1-4H3/t21-,26+,27+,28+/m0/s1
InChIKeyLZUIELTTXOOADX-RFNYNIMXSA-N
XLogP6.05
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide (CID 51348672) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide is CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The InChIKey is LZUIELTTXOOADX-RFNYNIMXSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-5-21(4)28(31)19-33(30(34)27-18-26(27)29-8-6-7-17-32-29)24-13-9-22(10-14-24)23-11-15-25(16-12-23)35-20(2)3/h6-17,20-21,26-28H,5,18-19,31H2,1-4H3/t21-,26+,27+,28+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 471.65 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propan-2-yloxyphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 51348672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).