trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide

C21H27ClN4O2S — CID 160895096

About trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide

trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide (PubChem CID 160895096) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide
• PubChem CID: 160895096
• Molecular Formula: C21H27ClN4O2S
• Molecular Weight: 434.99 g/mol
• Exact Mass: 434.15
• IUPAC Name: trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide
• SMILES: Cc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@@H]1CC[C@@H](Cc2cc(Cl)cs2)C1
• InChI: InChI=1S/C21H27ClN4O2S/c1-12-16(5-6-19(23)25-12)10-24-20(27)13(2)26-21(28)15-4-3-14(7-15)8-18-9-17(22)11-29-18/h5-6,9,11,13-15H,3-4,7-8,10H2,1-2H3,(H2,23,25)(H,24,27)(H,26,28)/t13-,14+,15+/m0/s1
• InChIKey: SOTQOMXKYYCRTF-RRFJBIMHSA-N
• XLogP: 3.47
• TPSA: 97.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.99
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide (CID 160895096) is trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide is Cc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@@H]1CC[C@@H](Cc2cc(Cl)cs2)C1.

What is the InChIKey of trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide?

The InChIKey is SOTQOMXKYYCRTF-RRFJBIMHSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-12-16(5-6-19(23)25-12)10-24-20(27)13(2)26-21(28)15-4-3-14(7-15)8-18-9-17(22)11-29-18/h5-6,9,11,13-15H,3-4,7-8,10H2,1-2H3,(H2,23,25)(H,24,27)(H,26,28)/t13-,14+,15+/m0/s1.

What are the key properties of trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide?

trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide has a molecular weight of 434.99 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-3-[(4-chlorothiophen-2-yl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 160895096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).