N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide

C34H37N5O5 — CID 44620216

IUPACN-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O
InChIInChI=1S/C34H37N5O5/c1-22-19-39(23(2)21-40)32(41)18-26-17-27(36-33(42)25-13-15-35-16-14-25)11-12-30(26)44-31(22)20-38(3)34(43)37-29-10-6-8-24-7-4-5-9-28(24)29/h4-17,22-23,31,40H,18-21H2,1-3H3,(H,36,42)(H,37,43)/t22-,23+,31+/m0/s1
InChIKeyLDEMJBAJJXLTPL-INEJIFKHSA-N
MW595.70 g/mol
LogP4.80
Rot. Bonds7

About N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide

N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide (PubChem CID 44620216) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
PubChem CID44620216
Molecular FormulaC34H37N5O5
Molecular Weight595.70 g/mol
Exact Mass595.28
IUPAC NameN-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O
InChIInChI=1S/C34H37N5O5/c1-22-19-39(23(2)21-40)32(41)18-26-17-27(36-33(42)25-13-15-35-16-14-25)11-12-30(26)44-31(22)20-38(3)34(43)37-29-10-6-8-24-7-4-5-9-28(24)29/h4-17,22-23,31,40H,18-21H2,1-3H3,(H,36,42)(H,37,43)/t22-,23+,31+/m0/s1
InChIKeyLDEMJBAJJXLTPL-INEJIFKHSA-N
XLogP4.80
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
CID 44617473
1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(phenylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 44504404
1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 44503733
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44504593
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44501858
N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44504431
1-[(2R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea
CID 71135314
1-[[(2S,3S)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 54614311
1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44503779
1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44503725
1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44504403
N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
CID 54614123

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide (CID 44620216) is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O.
What is the InChIKey of N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide?
The InChIKey is LDEMJBAJJXLTPL-INEJIFKHSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-22-19-39(23(2)21-40)32(41)18-26-17-27(36-33(42)25-13-15-35-16-14-25)11-12-30(26)44-31(22)20-38(3)34(43)37-29-10-6-8-24-7-4-5-9-28(24)29/h4-17,22-23,31,40H,18-21H2,1-3H3,(H,36,42)(H,37,43)/t22-,23+,31+/m0/s1.
What are the key properties of N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide?
N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide has a molecular weight of 595.70 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide is sourced from PubChem (CID 44620216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).