N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C30H43N3O6S — CID 58635591

IUPACN-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H](O)[C@H](O)[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C30H43N3O6S/c1-20(2)18-25(27(34)28(35)26(21(3)4)30(37)31-19-22-10-6-5-7-11-22)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)/t25-,26+,27+,28+/m0/s1
InChIKeyDMGQGGRJOPJCMD-KUXCXQDQSA-N
MW573.76 g/mol
LogP2.93
Rot. Bonds13

About N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 58635591) has the molecular formula C30H43N3O6S and a molecular weight of 573.76 g/mol. Its IUPAC name is N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID58635591
Molecular FormulaC30H43N3O6S
Molecular Weight573.76 g/mol
Exact Mass573.29
IUPAC NameN-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H](O)[C@H](O)[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C30H43N3O6S/c1-20(2)18-25(27(34)28(35)26(21(3)4)30(37)31-19-22-10-6-5-7-11-22)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)/t25-,26+,27+,28+/m0/s1
InChIKeyDMGQGGRJOPJCMD-KUXCXQDQSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 58635591) is N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is CC(C)C[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@H](O)[C@H](O)[C@H](C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is DMGQGGRJOPJCMD-KUXCXQDQSA-N. The full InChI is InChI=1S/C30H43N3O6S/c1-20(2)18-25(27(34)28(35)26(21(3)4)30(37)31-19-22-10-6-5-7-11-22)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)/t25-,26+,27+,28+/m0/s1.
What are the key properties of N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 573.76 g/mol, XLogP of 2.93, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R,6R,7R)-7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 58635591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).