(2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide

C22H26N4O5S — CID 11071067

IUPAC(2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide
SMILESNCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H26N4O5S/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)32(30,31)13-10-21(26)28/h1-9,17H,10-15,23H2,(H,24,29)(H,25,27)/t17-/m1/s1
InChIKeyCRYQROCQAFMPQU-QGZVFWFLSA-N
MW458.54 g/mol
LogP-0.00
Rot. Bonds8

About (2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide

(2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide (PubChem CID 11071067) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is (2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide
PubChem CID11071067
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name(2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide
SMILESNCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H26N4O5S/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)32(30,31)13-10-21(26)28/h1-9,17H,10-15,23H2,(H,24,29)(H,25,27)/t17-/m1/s1
InChIKeyCRYQROCQAFMPQU-QGZVFWFLSA-N
XLogP-0.00
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide (CID 11071067) is (2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide is NCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1C(=O)CCS(=O)(=O)c2ccccc21.
What is the InChIKey of (2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide?
The InChIKey is CRYQROCQAFMPQU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O5S/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)32(30,31)13-10-21(26)28/h1-9,17H,10-15,23H2,(H,24,29)(H,25,27)/t17-/m1/s1.
What are the key properties of (2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide?
(2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide has a molecular weight of 458.54 g/mol, XLogP of -0.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-aminoethyl)-3-phenyl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]propanamide is sourced from PubChem (CID 11071067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).