N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide

C30H49N5O5 — CID 54614043

IUPACN-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1
InChIInChI=1S/C30H49N5O5/c1-21-18-35(22(2)20-36)29(38)17-23-16-25(31-28(37)12-9-15-33(3)4)13-14-26(23)40-27(21)19-34(5)30(39)32-24-10-7-6-8-11-24/h13-14,16,21-22,24,27,36H,6-12,15,17-20H2,1-5H3,(H,31,37)(H,32,39)/t21-,22-,27+/m0/s1
InChIKeyKBRRRDVLUIKFOK-BCQCSXDESA-N
MW559.75 g/mol
LogP3.09
Rot. Bonds10

About N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide

N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide (PubChem CID 54614043) has the molecular formula C30H49N5O5 and a molecular weight of 559.75 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide
PubChem CID54614043
Molecular FormulaC30H49N5O5
Molecular Weight559.75 g/mol
Exact Mass559.37
IUPAC NameN-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1
InChIInChI=1S/C30H49N5O5/c1-21-18-35(22(2)20-36)29(38)17-23-16-25(31-28(37)12-9-15-33(3)4)13-14-26(23)40-27(21)19-34(5)30(39)32-24-10-7-6-8-11-24/h13-14,16,21-22,24,27,36H,6-12,15,17-20H2,1-5H3,(H,31,37)(H,32,39)/t21-,22-,27+/m0/s1
InChIKeyKBRRRDVLUIKFOK-BCQCSXDESA-N
XLogP3.09
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.75
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide with MolForge

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Related Compounds

N-[(2R,3R)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide
CID 44500386
N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide
CID 44503243
N-[(2R,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
CID 44500717
3-cyclohexyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44502428
N-[(2R,3R)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
CID 134830021
3-cyclohexyl-1-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 54613800
3-cyclohexyl-1-[[(2S,3S)-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-methylurea
CID 44620617
N-[(3S,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide
CID 54616001
4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
CID 44502994
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
N-[(2S,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide
CID 54614059
N-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide
CID 54614060

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide (CID 54614043) is N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide is C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1.
What is the InChIKey of N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide?
The InChIKey is KBRRRDVLUIKFOK-BCQCSXDESA-N. The full InChI is InChI=1S/C30H49N5O5/c1-21-18-35(22(2)20-36)29(38)17-23-16-25(31-28(37)12-9-15-33(3)4)13-14-26(23)40-27(21)19-34(5)30(39)32-24-10-7-6-8-11-24/h13-14,16,21-22,24,27,36H,6-12,15,17-20H2,1-5H3,(H,31,37)(H,32,39)/t21-,22-,27+/m0/s1.
What are the key properties of N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide?
N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide has a molecular weight of 559.75 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 54614043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).