N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide

C28H35N7O5 — CID 70264747

About N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide

N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide (PubChem CID 70264747) has the molecular formula C28H35N7O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide
• PubChem CID: 70264747
• Molecular Formula: C28H35N7O5
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.27
• IUPAC Name: N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide
• SMILES: CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)NC(=O)C(C)(C)N)C[C@]2(Cc2ccccn2)C1=O
• InChI: InChI=1S/C28H35N7O5/c1-27(2,29)24(37)32-26(39)31-21(17-40-16-19-9-5-4-6-10-19)23(36)35-14-12-22-28(18-35,25(38)34(3)33-22)15-20-11-7-8-13-30-20/h4-11,13,21H,12,14-18,29H2,1-3H3,(H2,31,32,37,39)/t21-,28+/m1/s1
• InChIKey: JIGPPAKBSKMCGQ-PIKZIKFNSA-N
• XLogP: 0.82
• TPSA: 159.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide?

The IUPAC name of N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide (CID 70264747) is N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide.

What is the SMILES notation for N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide?

The canonical SMILES for N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide is CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)NC(=O)C(C)(C)N)C[C@]2(Cc2ccccn2)C1=O.

What is the InChIKey of N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide?

The InChIKey is JIGPPAKBSKMCGQ-PIKZIKFNSA-N. The full InChI is InChI=1S/C28H35N7O5/c1-27(2,29)24(37)32-26(39)31-21(17-40-16-19-9-5-4-6-10-19)23(36)35-14-12-22-28(18-35,25(38)34(3)33-22)15-20-11-7-8-13-30-20/h4-11,13,21H,12,14-18,29H2,1-3H3,(H2,31,32,37,39)/t21-,28+/m1/s1.

What are the key properties of N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide?

N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide has a molecular weight of 549.63 g/mol, XLogP of 0.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-[(3aS)-2-methyl-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 70264747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).