N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C66H66N12O9 — CID 144852500

About N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 144852500) has the molecular formula C66H66N12O9 and a molecular weight of 1171.33 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 144852500
• Molecular Formula: C66H66N12O9
• Molecular Weight: 1171.33 g/mol
• Exact Mass: 1170.51
• IUPAC Name: N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC1(NC(=O)C2CN(Cc3ccc(-n4nccc4C[C@@H](CO)NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)cc3)c3ccccc3O2)COC1c1cnn(-c2ccc(CN3CC(C(=O)NCCO)Oc4ccccc43)cc2)c1
• InChI: InChI=1S/C66H66N12O9/c1-66(43-84-62(66)47-34-70-77(38-47)50-23-17-45(18-24-50)35-73-39-59(63(81)67-30-32-79)85-56-12-5-2-9-53(56)73)72-65(83)61-41-75(55-11-4-7-14-58(55)87-61)37-46-19-25-51(26-20-46)78-52(27-29-69-78)33-48(42-80)71-64(82)60-40-74(54-10-3-6-13-57(54)86-60)36-44-15-21-49(22-16-44)76-31-8-28-68-76/h2-29,31,34,38,48,59-62,79-80H,30,32-33,35-37,39-43H2,1H3,(H,67,81)(H,71,82)(H,72,83)/t48-,59?,60?,61?,62?,66?/m0/s1
• InChIKey: QTRZYOJPZHNRAE-ROJPEFSRSA-N
• XLogP: 6.02
• TPSA: 227.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.33
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 144852500) is N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC1(NC(=O)C2CN(Cc3ccc(-n4nccc4C[C@@H](CO)NC(=O)C4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)cc3)c3ccccc3O2)COC1c1cnn(-c2ccc(CN3CC(C(=O)NCCO)Oc4ccccc43)cc2)c1.

What is the InChIKey of N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is QTRZYOJPZHNRAE-ROJPEFSRSA-N. The full InChI is InChI=1S/C66H66N12O9/c1-66(43-84-62(66)47-34-70-77(38-47)50-23-17-45(18-24-50)35-73-39-59(63(81)67-30-32-79)85-56-12-5-2-9-53(56)73)72-65(83)61-41-75(55-11-4-7-14-58(55)87-61)37-46-19-25-51(26-20-46)78-52(27-29-69-78)33-48(42-80)71-64(82)60-40-74(54-10-3-6-13-57(54)86-60)36-44-15-21-49(22-16-44)76-31-8-28-68-76/h2-29,31,34,38,48,59-62,79-80H,30,32-33,35-37,39-43H2,1H3,(H,67,81)(H,71,82)(H,72,83)/t48-,59?,60?,61?,62?,66?/m0/s1.

What are the key properties of N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 1171.33 g/mol, XLogP of 6.02, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-4-[[4-[4-[3-[[4-[[4-[5-[(2S)-3-hydroxy-2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]propyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-methyloxetan-2-yl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 144852500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).