N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide

C21H32N4O4 — CID 71760153

IUPACN-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O2
InChIInChI=1S/C21H32N4O4/c1-13(2)22-21(28)25(6)12-19-14(3)11-24(5)20(27)10-16-9-17(23-15(4)26)7-8-18(16)29-19/h7-9,13-14,19H,10-12H2,1-6H3,(H,22,28)(H,23,26)/t14-,19-/m0/s1
InChIKeyMSANHVRCNCEZEY-LIRRHRJNSA-N
MW404.51 g/mol
LogP2.09
Rot. Bonds4

About N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide

N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide (PubChem CID 71760153) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide
PubChem CID71760153
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC NameN-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O2
InChIInChI=1S/C21H32N4O4/c1-13(2)22-21(28)25(6)12-19-14(3)11-24(5)20(27)10-16-9-17(23-15(4)26)7-8-18(16)29-19/h7-9,13-14,19H,10-12H2,1-6H3,(H,22,28)(H,23,26)/t14-,19-/m0/s1
InChIKeyMSANHVRCNCEZEY-LIRRHRJNSA-N
XLogP2.09
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2S,3S)-3,5-dimethyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71759750
1-[[(2S,3R)-3,5-dimethyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760299
1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(phenylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 44500986
1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(phenylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 44504907
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44500942
1-[[(2R,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760715
3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 54613877
1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 44503008
1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760822
1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 44504460
1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 71759343
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide
CID 71759249

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide?
The IUPAC name of N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide (CID 71760153) is N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide.
What is the SMILES notation for N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide?
The canonical SMILES for N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide is CC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O2.
What is the InChIKey of N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide?
The InChIKey is MSANHVRCNCEZEY-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-13(2)22-21(28)25(6)12-19-14(3)11-24(5)20(27)10-16-9-17(23-15(4)26)7-8-18(16)29-19/h7-9,13-14,19H,10-12H2,1-6H3,(H,22,28)(H,23,26)/t14-,19-/m0/s1.
What are the key properties of N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide?
N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide has a molecular weight of 404.51 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide is sourced from PubChem (CID 71760153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).