(2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide

C27H29ClN4O4S — CID 70397510

IUPAC(2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)N[C@@H]2C(=O)N(CC(=O)N3CCCCC3)c3ccc(Cl)cc3S[C@H]2c2ccccc2)N1
InChIInChI=1S/C27H29ClN4O4S/c28-18-9-11-20-21(15-18)37-25(17-7-3-1-4-8-17)24(30-26(35)19-10-12-22(33)29-19)27(36)32(20)16-23(34)31-13-5-2-6-14-31/h1,3-4,7-9,11,15,19,24-25H,2,5-6,10,12-14,16H2,(H,29,33)(H,30,35)/t19-,24-,25-/m0/s1
InChIKeyUOZWZLAUGBIJHG-LQGLAIQGSA-N
MW541.07 g/mol
LogP3.30
Rot. Bonds5

About (2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 70397510) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID70397510
Molecular FormulaC27H29ClN4O4S
Molecular Weight541.07 g/mol
Exact Mass540.16
IUPAC Name(2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)N[C@@H]2C(=O)N(CC(=O)N3CCCCC3)c3ccc(Cl)cc3S[C@H]2c2ccccc2)N1
InChIInChI=1S/C27H29ClN4O4S/c28-18-9-11-20-21(15-18)37-25(17-7-3-1-4-8-17)24(30-26(35)19-10-12-22(33)29-19)27(36)32(20)16-23(34)31-13-5-2-6-14-31/h1,3-4,7-9,11,15,19,24-25H,2,5-6,10,12-14,16H2,(H,29,33)(H,30,35)/t19-,24-,25-/m0/s1
InChIKeyUOZWZLAUGBIJHG-LQGLAIQGSA-N
XLogP3.30
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.07
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(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
(2S)-N-[(2S,3S)-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
CID 67931224
(2S)-N-[(2R,3R)-5-(2-anilino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
CID 54101185
(2S)-N-[(2R,3R)-5-[2-(benzylamino)-2-oxoethyl]-8-chloro-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxooxolane-2-carboxamide
CID 54346603
N-[5-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-indole-2-carboxamide;hydrate
CID 19993568
(2S)-N-[(3S,4S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-4-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
CID 67931194
4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23410599
N-[(2S,3R)-5-(2-amino-2-oxoethyl)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]benzamide
CID 14648582
2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
CID 3229393
(2S)-N-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 132530671
5-oxo-N-[1-(3-phenylpropanoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110820856
(2R)-5-oxo-N-(3-phenothiazin-10-ylpropyl)pyrrolidine-2-carboxamide
CID 96559582

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide (CID 70397510) is (2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide is O=C1CC[C@@H](C(=O)N[C@@H]2C(=O)N(CC(=O)N3CCCCC3)c3ccc(Cl)cc3S[C@H]2c2ccccc2)N1.
What is the InChIKey of (2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is UOZWZLAUGBIJHG-LQGLAIQGSA-N. The full InChI is InChI=1S/C27H29ClN4O4S/c28-18-9-11-20-21(15-18)37-25(17-7-3-1-4-8-17)24(30-26(35)19-10-12-22(33)29-19)27(36)32(20)16-23(34)31-13-5-2-6-14-31/h1,3-4,7-9,11,15,19,24-25H,2,5-6,10,12-14,16H2,(H,29,33)(H,30,35)/t19-,24-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 541.07 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-8-chloro-4-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 70397510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).