(2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide

C22H26N4O3S — CID 11113330

IUPAC(2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide
SMILESNCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)CCSc2ccccc21
InChIInChI=1S/C22H26N4O3S/c23-11-12-24-22(29)17(14-16-6-2-1-3-7-16)25-20(27)15-26-18-8-4-5-9-19(18)30-13-10-21(26)28/h1-9,17H,10-15,23H2,(H,24,29)(H,25,27)/t17-/m0/s1
InChIKeyBNKGWGRKYCWCNR-KRWDZBQOSA-N
MW426.54 g/mol
LogP1.32
Rot. Bonds8

About (2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide

(2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 11113330) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide
PubChem CID11113330
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide
SMILESNCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)CCSc2ccccc21
InChIInChI=1S/C22H26N4O3S/c23-11-12-24-22(29)17(14-16-6-2-1-3-7-16)25-20(27)15-26-18-8-4-5-9-19(18)30-13-10-21(26)28/h1-9,17H,10-15,23H2,(H,24,29)(H,25,27)/t17-/m0/s1
InChIKeyBNKGWGRKYCWCNR-KRWDZBQOSA-N
XLogP1.32
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
CID 389490
5-(2-(Dimethylamino)ethyl)-2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-one
CID 22107
ST094272
CID 646061
Thiazesim Hydrochloride
CID 66263
(3S)-2-[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 90654672
N-(2-methylphenyl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 954269
N-(2-(methylthio)phenyl)-3-phenylpropanamide
CID 971362
N-benzyl-2-(3-methylsulfanylanilino)propanamide
CID 4882997
(2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide
CID 11071067
2-[3-[(1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;hydrochloride
CID 13375122
2-(5-Carboxymethyl-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-ylamino)-4-phenyl-butyric acid
CID 13375125
(2S)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid
CID 13375126

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide (CID 11113330) is (2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide is NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)CCSc2ccccc21.
What is the InChIKey of (2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is BNKGWGRKYCWCNR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O3S/c23-11-12-24-22(29)17(14-16-6-2-1-3-7-16)25-20(27)15-26-18-8-4-5-9-19(18)30-13-10-21(26)28/h1-9,17H,10-15,23H2,(H,24,29)(H,25,27)/t17-/m0/s1.
What are the key properties of (2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 426.54 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 11113330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).