N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide

C40H53N5O6S — CID 515891

IUPACN-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C40H53N5O6S/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-52(50,51)25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1
InChIKeyWGUDWHYBVHSPSU-UEMRSFKDSA-N
MW731.96 g/mol
LogP3.65
Rot. Bonds11

About N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide

N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide (PubChem CID 515891) has the molecular formula C40H53N5O6S and a molecular weight of 731.96 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide
PubChem CID515891
Molecular FormulaC40H53N5O6S
Molecular Weight731.96 g/mol
Exact Mass731.37
IUPAC NameN-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C40H53N5O6S/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-52(50,51)25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1
InChIKeyWGUDWHYBVHSPSU-UEMRSFKDSA-N
XLogP3.65
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.96
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide?
The IUPAC name of N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide (CID 515891) is N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide?
The canonical SMILES for N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide?
The InChIKey is WGUDWHYBVHSPSU-UEMRSFKDSA-N. The full InChI is InChI=1S/C40H53N5O6S/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-52(50,51)25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1.
What are the key properties of N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide?
N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide has a molecular weight of 731.96 g/mol, XLogP of 3.65, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide is sourced from PubChem (CID 515891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).