N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C30H43N3O6S — CID 23577881

IUPACN-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)CNC(=O)C(C(C)C)C(O)C(O)C(Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C30H43N3O6S/c1-20(2)19-31-30(37)26(21(3)4)28(35)27(34)25(18-22-10-6-5-7-11-22)32-29(36)23-12-14-24(15-13-23)40(38,39)33-16-8-9-17-33/h5-7,10-15,20-21,25-28,34-35H,8-9,16-19H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyKCVWEOHZLCDHFW-UHFFFAOYSA-N
MW573.76 g/mol
LogP2.58
Rot. Bonds13

About N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 23577881) has the molecular formula C30H43N3O6S and a molecular weight of 573.76 g/mol. Its IUPAC name is N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID23577881
Molecular FormulaC30H43N3O6S
Molecular Weight573.76 g/mol
Exact Mass573.29
IUPAC NameN-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)CNC(=O)C(C(C)C)C(O)C(O)C(Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C30H43N3O6S/c1-20(2)19-31-30(37)26(21(3)4)28(35)27(34)25(18-22-10-6-5-7-11-22)32-29(36)23-12-14-24(15-13-23)40(38,39)33-16-8-9-17-33/h5-7,10-15,20-21,25-28,34-35H,8-9,16-19H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyKCVWEOHZLCDHFW-UHFFFAOYSA-N
XLogP2.58
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.76
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 58635598
N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 58635591
N-[(2S,3S,4R,5R)-1-(3,5-difluorophenyl)-3-hydroxy-4,6-dimethyl-5-(2-methylpropylcarbamoyl)heptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 142205153
N-[(2S,3R,4R,5R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 10188489
N-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide
CID 142205144
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8794925
N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 58635634
N-[(2S)-2-phenylpropyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9302382
(3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide
CID 41062120
N-[(2S)-butan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26532430
(2S)-2-phenyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 7059174
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8733150

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 23577881) is N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is CC(C)CNC(=O)C(C(C)C)C(O)C(O)C(Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is KCVWEOHZLCDHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O6S/c1-20(2)19-31-30(37)26(21(3)4)28(35)27(34)25(18-22-10-6-5-7-11-22)32-29(36)23-12-14-24(15-13-23)40(38,39)33-16-8-9-17-33/h5-7,10-15,20-21,25-28,34-35H,8-9,16-19H2,1-4H3,(H,31,37)(H,32,36).
What are the key properties of N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 573.76 g/mol, XLogP of 2.58, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 23577881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).