N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide

C40H50N6O14S2 — CID 158801563

IUPACN-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)CN1CCS(=O)(=O)C[C@H](NC(=O)c2ccccc2)C1=O.CCOC1OC(=O)C[C@@H]1NC(=O)CN1CCSC[C@H](NC(=O)c2ccccc2)C1=O
InChIInChI=1S/C20H25N3O8S.C20H25N3O6S/c1-2-30-20-14(10-17(25)31-20)21-16(24)11-23-8-9-32(28,29)12-15(19(23)27)22-18(26)13-6-4-3-5-7-13;1-2-28-20-14(10-17(25)29-20)21-16(24)11-23-8-9-30-12-15(19(23)27)22-18(26)13-6-4-3-5-7-13/h3-7,14-15,20H,2,8-12H2,1H3,(H,21,24)(H,22,26);3-7,14-15,20H,2,8-12H2,1H3,(H,21,24)(H,22,26)/t2*14-,15-,20?/m00/s1
InChIKeyITNYRSKWRGFLDK-SGOLIHTHSA-N
MW903.00 g/mol
LogP-1.01
Rot. Bonds14

About N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide

N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide (PubChem CID 158801563) has the molecular formula C40H50N6O14S2 and a molecular weight of 903.00 g/mol. Its IUPAC name is N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide.

Molecular Properties

Compound NameN-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide
PubChem CID158801563
Molecular FormulaC40H50N6O14S2
Molecular Weight903.00 g/mol
Exact Mass902.28
IUPAC NameN-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)CN1CCS(=O)(=O)C[C@H](NC(=O)c2ccccc2)C1=O.CCOC1OC(=O)C[C@@H]1NC(=O)CN1CCSC[C@H](NC(=O)c2ccccc2)C1=O
InChIInChI=1S/C20H25N3O8S.C20H25N3O6S/c1-2-30-20-14(10-17(25)31-20)21-16(24)11-23-8-9-32(28,29)12-15(19(23)27)22-18(26)13-6-4-3-5-7-13;1-2-28-20-14(10-17(25)29-20)21-16(24)11-23-8-9-30-12-15(19(23)27)22-18(26)13-6-4-3-5-7-13/h3-7,14-15,20H,2,8-12H2,1H3,(H,21,24)(H,22,26);3-7,14-15,20H,2,8-12H2,1H3,(H,21,24)(H,22,26)/t2*14-,15-,20?/m00/s1
InChIKeyITNYRSKWRGFLDK-SGOLIHTHSA-N
XLogP-1.01
TPSA262.22 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.00
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide?
The IUPAC name of N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide (CID 158801563) is N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide.
What is the SMILES notation for N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide?
The canonical SMILES for N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide is CCOC1OC(=O)C[C@@H]1NC(=O)CN1CCS(=O)(=O)C[C@H](NC(=O)c2ccccc2)C1=O.CCOC1OC(=O)C[C@@H]1NC(=O)CN1CCSC[C@H](NC(=O)c2ccccc2)C1=O.
What is the InChIKey of N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide?
The InChIKey is ITNYRSKWRGFLDK-SGOLIHTHSA-N. The full InChI is InChI=1S/C20H25N3O8S.C20H25N3O6S/c1-2-30-20-14(10-17(25)31-20)21-16(24)11-23-8-9-32(28,29)12-15(19(23)27)22-18(26)13-6-4-3-5-7-13;1-2-28-20-14(10-17(25)29-20)21-16(24)11-23-8-9-30-12-15(19(23)27)22-18(26)13-6-4-3-5-7-13/h3-7,14-15,20H,2,8-12H2,1H3,(H,21,24)(H,22,26);3-7,14-15,20H,2,8-12H2,1H3,(H,21,24)(H,22,26)/t2*14-,15-,20?/m00/s1.
What are the key properties of N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide?
N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide has a molecular weight of 903.00 g/mol, XLogP of -1.01, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-5-oxo-1,4-thiazepan-6-yl]benzamide;N-[(6R)-4-[2-[[(3S)-2-ethoxy-5-oxooxolan-3-yl]amino]-2-oxoethyl]-1,1,5-trioxo-1,4-thiazepan-6-yl]benzamide is sourced from PubChem (CID 158801563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).