5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

C38H57N7O7 — CID 140527259

IUPAC5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
SMILESCC(C)CNC(=O)C(NC(=O)C(C)CC(O)C(CC(C)C)NC(=O)c1cc(OCC(O)CN=[N+]=[N-])cc(C(=O)NC(C)c2ccccc2)c1)C(C)C
InChIInChI=1S/C38H57N7O7/c1-22(2)14-32(33(47)15-25(7)35(48)44-34(24(5)6)38(51)40-19-23(3)4)43-37(50)29-16-28(17-31(18-29)52-21-30(46)20-41-45-39)36(49)42-26(8)27-12-10-9-11-13-27/h9-13,16-18,22-26,30,32-34,46-47H,14-15,19-21H2,1-8H3,(H,40,51)(H,42,49)(H,43,50)(H,44,48)
InChIKeyVBKNAXBXRWKRRU-UHFFFAOYSA-N
MW723.92 g/mol
LogP4.67
Rot. Bonds21

About 5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (PubChem CID 140527259) has the molecular formula C38H57N7O7 and a molecular weight of 723.92 g/mol. Its IUPAC name is 5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
PubChem CID140527259
Molecular FormulaC38H57N7O7
Molecular Weight723.92 g/mol
Exact Mass723.43
IUPAC Name5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
SMILESCC(C)CNC(=O)C(NC(=O)C(C)CC(O)C(CC(C)C)NC(=O)c1cc(OCC(O)CN=[N+]=[N-])cc(C(=O)NC(C)c2ccccc2)c1)C(C)C
InChIInChI=1S/C38H57N7O7/c1-22(2)14-32(33(47)15-25(7)35(48)44-34(24(5)6)38(51)40-19-23(3)4)43-37(50)29-16-28(17-31(18-29)52-21-30(46)20-41-45-39)36(49)42-26(8)27-12-10-9-11-13-27/h9-13,16-18,22-26,30,32-34,46-47H,14-15,19-21H2,1-8H3,(H,40,51)(H,42,49)(H,43,50)(H,44,48)
InChIKeyVBKNAXBXRWKRRU-UHFFFAOYSA-N
XLogP4.67
TPSA214.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.92
LogP ≤ 54.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid
CID 91587817
3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69294138
3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69293321
3-N-[7-acetamido-5-hydroxy-2-methyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69293819
3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59783194
3-amino-N-[8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-5-[benzylsulfonyl(methyl)amino]benzamide
CID 91057455
3-N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-6-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-methyl-6-oxohexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 46881101
3-N-ethyl-1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 69293778
3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide
CID 15965449
1-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-N-propylbenzene-1,3-dicarboxamide
CID 69295566
1-N-(2-methylpropyl)-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051265
3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 44588646

Frequently Asked Questions

What is the IUPAC name of 5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (CID 140527259) is 5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is CC(C)CNC(=O)C(NC(=O)C(C)CC(O)C(CC(C)C)NC(=O)c1cc(OCC(O)CN=[N+]=[N-])cc(C(=O)NC(C)c2ccccc2)c1)C(C)C.
What is the InChIKey of 5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
The InChIKey is VBKNAXBXRWKRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N7O7/c1-22(2)14-32(33(47)15-25(7)35(48)44-34(24(5)6)38(51)40-19-23(3)4)43-37(50)29-16-28(17-31(18-29)52-21-30(46)20-41-45-39)36(49)42-26(8)27-12-10-9-11-13-27/h9-13,16-18,22-26,30,32-34,46-47H,14-15,19-21H2,1-8H3,(H,40,51)(H,42,49)(H,43,50)(H,44,48).
What are the key properties of 5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?
5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide has a molecular weight of 723.92 g/mol, XLogP of 4.67, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azido-2-hydroxypropoxy)-3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 140527259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).