(3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one

C28H38N2O5S — CID 143582462

IUPAC(3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCO[C@@H](CN[C@H]1CSc2ccccc2N(Cc2ccccc2)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIInChI=1S/C28H38N2O5S/c1-28(2,3)15-14-22(31)25(32)26(33)23(35-4)16-29-20-18-36-24-13-9-8-12-21(24)30(27(20)34)17-19-10-6-5-7-11-19/h5-15,20,22-23,25-26,29,31-33H,16-18H2,1-4H3/b15-14+/t20-,22+,23-,25-,26-/m0/s1
InChIKeyXPIPDNZNEMWWOB-AWRLMWOTSA-N
MW514.69 g/mol
LogP2.98
Rot. Bonds10

About (3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one

(3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 143582462) has the molecular formula C28H38N2O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is (3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID143582462
Molecular FormulaC28H38N2O5S
Molecular Weight514.69 g/mol
Exact Mass514.25
IUPAC Name(3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCO[C@@H](CN[C@H]1CSc2ccccc2N(Cc2ccccc2)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIInChI=1S/C28H38N2O5S/c1-28(2,3)15-14-22(31)25(32)26(33)23(35-4)16-29-20-18-36-24-13-9-8-12-21(24)30(27(20)34)17-19-10-6-5-7-11-19/h5-15,20,22-23,25-26,29,31-33H,16-18H2,1-4H3/b15-14+/t20-,22+,23-,25-,26-/m0/s1
InChIKeyXPIPDNZNEMWWOB-AWRLMWOTSA-N
XLogP2.98
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 143582462) is (3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one is CO[C@@H](CN[C@H]1CSc2ccccc2N(Cc2ccccc2)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C.
What is the InChIKey of (3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is XPIPDNZNEMWWOB-AWRLMWOTSA-N. The full InChI is InChI=1S/C28H38N2O5S/c1-28(2,3)15-14-22(31)25(32)26(33)23(35-4)16-29-20-18-36-24-13-9-8-12-21(24)30(27(20)34)17-19-10-6-5-7-11-19/h5-15,20,22-23,25-26,29,31-33H,16-18H2,1-4H3/b15-14+/t20-,22+,23-,25-,26-/m0/s1.
What are the key properties of (3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one?
(3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 514.69 g/mol, XLogP of 2.98, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-benzyl-3-[[(E,2S,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enyl]amino]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 143582462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).