2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid

C29H42N2O6S2 — CID 130362326

IUPAC2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(CNC(CC(=O)O)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C29H42N2O6S2/c1-4-6-13-29(14-7-5-2)19-31(22-11-9-8-10-12-22)24-17-25(38-3)21(15-26(24)39(36,37)20-29)18-30-23(28(34)35)16-27(32)33/h8-12,15,17,23,30,36-37H,4-7,13-14,16,18-20H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyNMXAMHQXOMFGNH-UHFFFAOYSA-N
MW578.80 g/mol
LogP7.05
Rot. Bonds14

About 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid

2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid (PubChem CID 130362326) has the molecular formula C29H42N2O6S2 and a molecular weight of 578.80 g/mol. Its IUPAC name is 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid.

Molecular Properties

Compound Name2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid
PubChem CID130362326
Molecular FormulaC29H42N2O6S2
Molecular Weight578.80 g/mol
Exact Mass578.25
IUPAC Name2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(CNC(CC(=O)O)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C29H42N2O6S2/c1-4-6-13-29(14-7-5-2)19-31(22-11-9-8-10-12-22)24-17-25(38-3)21(15-26(24)39(36,37)20-29)18-30-23(28(34)35)16-27(32)33/h8-12,15,17,23,30,36-37H,4-7,13-14,16,18-20H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyNMXAMHQXOMFGNH-UHFFFAOYSA-N
XLogP7.05
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 57.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid?
The IUPAC name of 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid (CID 130362326) is 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid.
What is the SMILES notation for 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid?
The canonical SMILES for 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(CNC(CC(=O)O)C(=O)O)cc2S(O)(O)C1.
What is the InChIKey of 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid?
The InChIKey is NMXAMHQXOMFGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O6S2/c1-4-6-13-29(14-7-5-2)19-31(22-11-9-8-10-12-22)24-17-25(38-3)21(15-26(24)39(36,37)20-29)18-30-23(28(34)35)16-27(32)33/h8-12,15,17,23,30,36-37H,4-7,13-14,16,18-20H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid?
2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid has a molecular weight of 578.80 g/mol, XLogP of 7.05, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid is sourced from PubChem (CID 130362326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).