(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid

C21H31N3O5S — CID 70456314

IUPAC(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid
SMILESCCN(CC)CCCC[C@@H](NC1CSc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C21H31N3O5S/c1-3-23(4-2)12-8-7-9-15(21(28)29)22-16-14-30-18-11-6-5-10-17(18)24(20(16)27)13-19(25)26/h5-6,10-11,15-16,22H,3-4,7-9,12-14H2,1-2H3,(H,25,26)(H,28,29)/t15-,16?/m1/s1
InChIKeySHWVOJROCBYRLO-AAFJCEBUSA-N
MW437.56 g/mol
LogP2.13
Rot. Bonds12

About (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid

(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid (PubChem CID 70456314) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid
PubChem CID70456314
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid
SMILESCCN(CC)CCCC[C@@H](NC1CSc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C21H31N3O5S/c1-3-23(4-2)12-8-7-9-15(21(28)29)22-16-14-30-18-11-6-5-10-17(18)24(20(16)27)13-19(25)26/h5-6,10-11,15-16,22H,3-4,7-9,12-14H2,1-2H3,(H,25,26)(H,28,29)/t15-,16?/m1/s1
InChIKeySHWVOJROCBYRLO-AAFJCEBUSA-N
XLogP2.13
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid?
The IUPAC name of (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid (CID 70456314) is (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid.
What is the SMILES notation for (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid?
The canonical SMILES for (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid is CCN(CC)CCCC[C@@H](NC1CSc2ccccc2N(CC(=O)O)C1=O)C(=O)O.
What is the InChIKey of (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid?
The InChIKey is SHWVOJROCBYRLO-AAFJCEBUSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-3-23(4-2)12-8-7-9-15(21(28)29)22-16-14-30-18-11-6-5-10-17(18)24(20(16)27)13-19(25)26/h5-6,10-11,15-16,22H,3-4,7-9,12-14H2,1-2H3,(H,25,26)(H,28,29)/t15-,16?/m1/s1.
What are the key properties of (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid?
(2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid has a molecular weight of 437.56 g/mol, XLogP of 2.13, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(diethylamino)hexanoic acid is sourced from PubChem (CID 70456314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).