trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide

C30H35N3O2 — CID 159674682

IUPACtrans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide
SMILESCc1nc(N)ccc1CCC(=O)[C@H](C)NC(=O)[C@@H]1CC[C@@H](Cc2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C30H35N3O2/c1-20-24(14-16-29(31)32-20)13-15-28(34)21(2)33-30(35)27-12-11-23(19-27)17-22-7-6-10-26(18-22)25-8-4-3-5-9-25/h3-10,14,16,18,21,23,27H,11-13,15,17,19H2,1-2H3,(H2,31,32)(H,33,35)/t21-,23-,27+/m0/s1
InChIKeyMULGOWGRNLKJHQ-JEYPMZLKSA-N
MW469.63 g/mol
LogP5.30
Rot. Bonds9

About trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide

trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide (PubChem CID 159674682) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide
PubChem CID159674682
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Nametrans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide
SMILESCc1nc(N)ccc1CCC(=O)[C@H](C)NC(=O)[C@@H]1CC[C@@H](Cc2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C30H35N3O2/c1-20-24(14-16-29(31)32-20)13-15-28(34)21(2)33-30(35)27-12-11-23(19-27)17-22-7-6-10-26(18-22)25-8-4-3-5-9-25/h3-10,14,16,18,21,23,27H,11-13,15,17,19H2,1-2H3,(H2,31,32)(H,33,35)/t21-,23-,27+/m0/s1
InChIKeyMULGOWGRNLKJHQ-JEYPMZLKSA-N
XLogP5.30
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide (CID 159674682) is trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide is Cc1nc(N)ccc1CCC(=O)[C@H](C)NC(=O)[C@@H]1CC[C@@H](Cc2cccc(-c3ccccc3)c2)C1.
What is the InChIKey of trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide?
The InChIKey is MULGOWGRNLKJHQ-JEYPMZLKSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-20-24(14-16-29(31)32-20)13-15-28(34)21(2)33-30(35)27-12-11-23(19-27)17-22-7-6-10-26(18-22)25-8-4-3-5-9-25/h3-10,14,16,18,21,23,27H,11-13,15,17,19H2,1-2H3,(H2,31,32)(H,33,35)/t21-,23-,27+/m0/s1.
What are the key properties of trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide?
trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide has a molecular weight of 469.63 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-[(2S)-5-(6-amino-2-methyl-3-pyridinyl)-3-oxopentan-2-yl]-3-[(3-phenylphenyl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 159674682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).