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-(oxan-4-yl)-2-oxoethyl]quinoline-2-carboxamide

C41H55N5O5 — CID 515893

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-(oxan-4-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)C1CCOCC1
InChIInChI=1S/C41H55N5O5/c1-41(2,3)45-39(49)35-24-30-14-7-8-15-31(30)25-46(35)26-36(47)34(23-27-11-5-4-6-12-27)43-40(50)37(29-19-21-51-22-20-29)44-38(48)33-18-17-28-13-9-10-16-32(28)42-33/h4-6,9-13,16-18,29-31,34-37,47H,7-8,14-15,19-26H2,1-3H3,(H,43,50)(H,44,48)(H,45,49)/t30-,31+,34-,35-,36+,37-/m0/s1
InChIKeyRGTBPOJAPDHIJT-SPIMXWGGSA-N
MW697.92 g/mol
LogP4.64
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-(oxan-4-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-(oxan-4-yl)-2-oxoethyl]quinoline-2-carboxamide (PubChem CID 515893) has the molecular formula C41H55N5O5 and a molecular weight of 697.92 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-(oxan-4-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-(oxan-4-yl)-2-oxoethyl]quinoline-2-carboxamide
PubChem CID515893
Molecular FormulaC41H55N5O5
Molecular Weight697.92 g/mol
Exact Mass697.42
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-(oxan-4-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)C1CCOCC1
InChIInChI=1S/C41H55N5O5/c1-41(2,3)45-39(49)35-24-30-14-7-8-15-31(30)25-46(35)26-36(47)34(23-27-11-5-4-6-12-27)43-40(50)37(29-19-21-51-22-20-29)44-38(48)33-18-17-28-13-9-10-16-32(28)42-33/h4-6,9-13,16-18,29-31,34-37,47H,7-8,14-15,19-26H2,1-3H3,(H,43,50)(H,44,48)(H,45,49)/t30-,31+,34-,35-,36+,37-/m0/s1
InChIKeyRGTBPOJAPDHIJT-SPIMXWGGSA-N
XLogP4.64
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.92
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(oxan-4-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-(oxan-4-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-(oxan-4-yl)-2-oxoethyl]quinoline-2-carboxamide (CID 515893) 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-(oxan-4-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-(oxan-4-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-(oxan-4-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)C1CCOCC1.
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-(oxan-4-yl)-2-oxoethyl]quinoline-2-carboxamide?
The InChIKey is RGTBPOJAPDHIJT-SPIMXWGGSA-N. The full InChI is InChI=1S/C41H55N5O5/c1-41(2,3)45-39(49)35-24-30-14-7-8-15-31(30)25-46(35)26-36(47)34(23-27-11-5-4-6-12-27)43-40(50)37(29-19-21-51-22-20-29)44-38(48)33-18-17-28-13-9-10-16-32(28)42-33/h4-6,9-13,16-18,29-31,34-37,47H,7-8,14-15,19-26H2,1-3H3,(H,43,50)(H,44,48)(H,45,49)/t30-,31+,34-,35-,36+,37-/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-(oxan-4-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-(oxan-4-yl)-2-oxoethyl]quinoline-2-carboxamide has a molecular weight of 697.92 g/mol, XLogP of 4.64, 11 rotatable bonds, 4 hydrogen bond donors, and 7 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-(oxan-4-yl)-2-oxoethyl]quinoline-2-carboxamide is sourced from PubChem (CID 515893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).