N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide

C34H36N4O5 — CID 90671604

IUPACN-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
SMILESC[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C
InChIInChI=1S/C34H36N4O5/c1-23(22-39)38-24(2)31(21-37(3)20-25-12-14-28(15-13-25)42-27-8-5-4-6-9-27)43-32-29(34(38)41)10-7-11-30(32)36-33(40)26-16-18-35-19-17-26/h4-19,23-24,31,39H,20-22H2,1-3H3,(H,36,40)/t23-,24-,31-/m0/s1
InChIKeyUWULGUFSFZJDEY-MKGJDZFWSA-N
MW580.69 g/mol
LogP5.23
Rot. Bonds10

About N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide

N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide (PubChem CID 90671604) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
PubChem CID90671604
Molecular FormulaC34H36N4O5
Molecular Weight580.69 g/mol
Exact Mass580.27
IUPAC NameN-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide
SMILESC[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C
InChIInChI=1S/C34H36N4O5/c1-23(22-39)38-24(2)31(21-37(3)20-25-12-14-28(15-13-25)42-27-8-5-4-6-9-27)43-32-29(34(38)41)10-7-11-30(32)36-33(40)26-16-18-35-19-17-26/h4-19,23-24,31,39H,20-22H2,1-3H3,(H,36,40)/t23-,24-,31-/m0/s1
InChIKeyUWULGUFSFZJDEY-MKGJDZFWSA-N
XLogP5.23
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide (CID 90671604) is N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide is C[C@@H](CO)N1C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)[C@@H]1C.
What is the InChIKey of N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide?
The InChIKey is UWULGUFSFZJDEY-MKGJDZFWSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-23(22-39)38-24(2)31(21-37(3)20-25-12-14-28(15-13-25)42-27-8-5-4-6-9-27)43-32-29(34(38)41)10-7-11-30(32)36-33(40)26-16-18-35-19-17-26/h4-19,23-24,31,39H,20-22H2,1-3H3,(H,36,40)/t23-,24-,31-/m0/s1.
What are the key properties of N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide?
N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide has a molecular weight of 580.69 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-9-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90671604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).