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

C37H51N5O6S — CID 91057455

IUPAC3-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
SMILESCC(C)CC(NC(=O)c1cc(N)cc(N(C)S(=O)(=O)Cc2ccccc2)c1)C(O)CC(C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C37H51N5O6S/c1-24(2)17-32(33(43)18-26(5)35(44)41-34(25(3)4)37(46)39-22-27-13-9-7-10-14-27)40-36(45)29-19-30(38)21-31(20-29)42(6)49(47,48)23-28-15-11-8-12-16-28/h7-16,19-21,24-26,32-34,43H,17-18,22-23,38H2,1-6H3,(H,39,46)(H,40,45)(H,41,44)/t26?,32?,33?,34-/m0/s1
InChIKeyIRTQUBDOBRXQLF-GYRMPOKJSA-N
MW693.91 g/mol
LogP4.22
Rot. Bonds17

About 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

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 (PubChem CID 91057455) has the molecular formula C37H51N5O6S and a molecular weight of 693.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID91057455
Molecular FormulaC37H51N5O6S
Molecular Weight693.91 g/mol
Exact Mass693.36
IUPAC Name3-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
SMILESCC(C)CC(NC(=O)c1cc(N)cc(N(C)S(=O)(=O)Cc2ccccc2)c1)C(O)CC(C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C37H51N5O6S/c1-24(2)17-32(33(43)18-26(5)35(44)41-34(25(3)4)37(46)39-22-27-13-9-7-10-14-27)40-36(45)29-19-30(38)21-31(20-29)42(6)49(47,48)23-28-15-11-8-12-16-28/h7-16,19-21,24-26,32-34,43H,17-18,22-23,38H2,1-6H3,(H,39,46)(H,40,45)(H,41,44)/t26?,32?,33?,34-/m0/s1
InChIKeyIRTQUBDOBRXQLF-GYRMPOKJSA-N
XLogP4.22
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.91
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[(3S,4S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-3-[benzylsulfonyl(methyl)amino]benzamide
CID 11787097
4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
CID 11342951
methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate
CID 142672295
[(2S)-1-[[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67560279
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
N-[(4S,5S,7R)-8-[[(2R)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-3-[methyl(thiophen-2-ylsulfonyl)amino]benzamide
CID 11158007
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-[[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
(2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid
CID 91448149
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-[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-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid
CID 25096953

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(NC(=O)c1cc(N)cc(N(C)S(=O)(=O)Cc2ccccc2)c1)C(O)CC(C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of 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?
The InChIKey is IRTQUBDOBRXQLF-GYRMPOKJSA-N. The full InChI is InChI=1S/C37H51N5O6S/c1-24(2)17-32(33(43)18-26(5)35(44)41-34(25(3)4)37(46)39-22-27-13-9-7-10-14-27)40-36(45)29-19-30(38)21-31(20-29)42(6)49(47,48)23-28-15-11-8-12-16-28/h7-16,19-21,24-26,32-34,43H,17-18,22-23,38H2,1-6H3,(H,39,46)(H,40,45)(H,41,44)/t26?,32?,33?,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 693.91 g/mol, XLogP of 4.22, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91057455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).