(2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide

C22H22N4O4S — CID 67931321

IUPAC(2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESNC(=O)CN1C(=O)[C@@H](NC(=O)[C@H]2CCC(=O)N2)[C@@H](c2ccccc2)Sc2ccccc21
InChIInChI=1S/C22H22N4O4S/c23-17(27)12-26-15-8-4-5-9-16(15)31-20(13-6-2-1-3-7-13)19(22(26)30)25-21(29)14-10-11-18(28)24-14/h1-9,14,19-20H,10-12H2,(H2,23,27)(H,24,28)(H,25,29)/t14-,19+,20-/m1/s1
InChIKeySLUFUSKMSRSNQS-VOBQZIQPSA-N
MW438.51 g/mol
LogP1.12
Rot. Bonds5

About (2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide

(2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 67931321) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID67931321
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name(2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESNC(=O)CN1C(=O)[C@@H](NC(=O)[C@H]2CCC(=O)N2)[C@@H](c2ccccc2)Sc2ccccc21
InChIInChI=1S/C22H22N4O4S/c23-17(27)12-26-15-8-4-5-9-16(15)31-20(13-6-2-1-3-7-13)19(22(26)30)25-21(29)14-10-11-18(28)24-14/h1-9,14,19-20H,10-12H2,(H2,23,27)(H,24,28)(H,25,29)/t14-,19+,20-/m1/s1
InChIKeySLUFUSKMSRSNQS-VOBQZIQPSA-N
XLogP1.12
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide (CID 67931321) is (2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide is NC(=O)CN1C(=O)[C@@H](NC(=O)[C@H]2CCC(=O)N2)[C@@H](c2ccccc2)Sc2ccccc21.
What is the InChIKey of (2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is SLUFUSKMSRSNQS-VOBQZIQPSA-N. The full InChI is InChI=1S/C22H22N4O4S/c23-17(27)12-26-15-8-4-5-9-16(15)31-20(13-6-2-1-3-7-13)19(22(26)30)25-21(29)14-10-11-18(28)24-14/h1-9,14,19-20H,10-12H2,(H2,23,27)(H,24,28)(H,25,29)/t14-,19+,20-/m1/s1.
What are the key properties of (2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
(2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67931321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).