N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C44H52N12O9 — CID 175638642

About N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 175638642) has the molecular formula C44H52N12O9 and a molecular weight of 892.97 g/mol. Its IUPAC name is N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 175638642
• Molecular Formula: C44H52N12O9
• Molecular Weight: 892.97 g/mol
• Exact Mass: 892.40
• IUPAC Name: N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: NC(O)c1nn(-c2ccc(C(=O)NCCOCCOCCNC(=O)c3ccnc(N4CCCCC(=O)NC(=O)CC4)c3)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC3CC3)c2)n1
• InChI: InChI=1S/C44H52N12O9/c45-40(59)39-33(51-43(62)34-27-65-44(52-34)31-11-13-46-35(23-31)50-25-28-4-5-28)26-56(54-39)32-8-6-29(7-9-32)41(60)48-15-19-63-21-22-64-20-16-49-42(61)30-10-14-47-36(24-30)55-17-2-1-3-37(57)53-38(58)12-18-55/h6-11,13-14,23-24,26-28,40,59H,1-5,12,15-22,25,45H2,(H,46,50)(H,48,60)(H,49,61)(H,51,62)(H,53,57,58)
• InChIKey: OUDVXTKHOPPXLO-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 283.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.97
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 175638642) is N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is NC(O)c1nn(-c2ccc(C(=O)NCCOCCOCCNC(=O)c3ccnc(N4CCCCC(=O)NC(=O)CC4)c3)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC3CC3)c2)n1.

What is the InChIKey of N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is OUDVXTKHOPPXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N12O9/c45-40(59)39-33(51-43(62)34-27-65-44(52-34)31-11-13-46-35(23-31)50-25-28-4-5-28)26-56(54-39)32-8-6-29(7-9-32)41(60)48-15-19-63-21-22-64-20-16-49-42(61)30-10-14-47-36(24-30)55-17-2-1-3-37(57)53-38(58)12-18-55/h6-11,13-14,23-24,26-28,40,59H,1-5,12,15-22,25,45H2,(H,46,50)(H,48,60)(H,49,61)(H,51,62)(H,53,57,58).

What are the key properties of N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 892.97 g/mol, XLogP of 2.56, 20 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[amino(hydroxy)methyl]-1-[4-[2-[2-[2-[[2-(4,6-dioxo-1,5-diazecan-1-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 175638642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).