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

C35H46N4O6S — CID 11787097

IUPACN-[(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
SMILESCC(C)C[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)Cc2ccccc2)c1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C35H46N4O6S/c1-24(2)19-30(31(40)21-32(41)38-33(25(3)4)35(43)36-22-26-13-8-6-9-14-26)37-34(42)28-17-12-18-29(20-28)39(5)46(44,45)23-27-15-10-7-11-16-27/h6-18,20,24-25,30-31,33,40H,19,21-23H2,1-5H3,(H,36,43)(H,37,42)(H,38,41)/t30-,31-,33-/m0/s1
InChIKeyTTXLIVUWULLMIE-PHDGFQFKSA-N
MW650.84 g/mol
LogP4.01
Rot. Bonds16

About 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

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 (PubChem CID 11787097) has the molecular formula C35H46N4O6S and a molecular weight of 650.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11787097
Molecular FormulaC35H46N4O6S
Molecular Weight650.84 g/mol
Exact Mass650.31
IUPAC NameN-[(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
SMILESCC(C)C[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)Cc2ccccc2)c1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C35H46N4O6S/c1-24(2)19-30(31(40)21-32(41)38-33(25(3)4)35(43)36-22-26-13-8-6-9-14-26)37-34(42)28-17-12-18-29(20-28)39(5)46(44,45)23-27-15-10-7-11-16-27/h6-18,20,24-25,30-31,33,40H,19,21-23H2,1-5H3,(H,36,43)(H,37,42)(H,38,41)/t30-,31-,33-/m0/s1
InChIKeyTTXLIVUWULLMIE-PHDGFQFKSA-N
XLogP4.01
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.84
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate
CID 142672295
4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
CID 44588649
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)-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
(2S)-2-[[(2R,4S,5S)-5-[[3-(benzylsulfonylmethylamino)benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoic acid
CID 91448149
methyl 3-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethyloctanoyl]amino]cyclohexane-1-carboxylate
CID 142672256
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-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 22136645
[(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-[[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)c1cccc(N(C)S(=O)(=O)Cc2ccccc2)c1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of 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?
The InChIKey is TTXLIVUWULLMIE-PHDGFQFKSA-N. The full InChI is InChI=1S/C35H46N4O6S/c1-24(2)19-30(31(40)21-32(41)38-33(25(3)4)35(43)36-22-26-13-8-6-9-14-26)37-34(42)28-17-12-18-29(20-28)39(5)46(44,45)23-27-15-10-7-11-16-27/h6-18,20,24-25,30-31,33,40H,19,21-23H2,1-5H3,(H,36,43)(H,37,42)(H,38,41)/t30-,31-,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 650.84 g/mol, XLogP of 4.01, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11787097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).