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

C39H51N5O5 — CID 21029466

IUPACN-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide
SMILESCC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C
InChIInChI=1S/C39H51N5O5/c1-25(45)20-33(42-36(47)31-19-18-27-14-10-11-17-30(27)40-31)37(48)41-32(21-26-12-6-5-7-13-26)35(46)24-44-23-29-16-9-8-15-28(29)22-34(44)38(49)43-39(2,3)4/h5-7,10-14,17-19,28-29,32-35,46H,8-9,15-16,20-24H2,1-4H3,(H,41,48)(H,42,47)(H,43,49)
InChIKeySQQVXLJMHGXLHK-UHFFFAOYSA-N
MW669.87 g/mol
LogP4.20
Rot. Bonds12

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

N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide (PubChem CID 21029466) has the molecular formula C39H51N5O5 and a molecular weight of 669.87 g/mol. Its IUPAC name is N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide
PubChem CID21029466
Molecular FormulaC39H51N5O5
Molecular Weight669.87 g/mol
Exact Mass669.39
IUPAC NameN-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide
SMILESCC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C
InChIInChI=1S/C39H51N5O5/c1-25(45)20-33(42-36(47)31-19-18-27-14-10-11-17-30(27)40-31)37(48)41-32(21-26-12-6-5-7-13-26)35(46)24-44-23-29-16-9-8-15-28(29)22-34(44)38(49)43-39(2,3)4/h5-7,10-14,17-19,28-29,32-35,46H,8-9,15-16,20-24H2,1-4H3,(H,41,48)(H,42,47)(H,43,49)
InChIKeySQQVXLJMHGXLHK-UHFFFAOYSA-N
XLogP4.20
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.87
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(2R)-N-[(2S,3S)-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]-2-(quinoline-2-carbonylamino)butanediamide
CID 124587484
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;methanesulfonic acid
CID 131706744
(2S)-N-[(2S,3R)-4-[(3S,4aR,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-amino-N'-(quinoline-2-carbonyl)butanediamide
CID 11050653
[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] nitrate
CID 44610688
N-[(3S,6R,7S)-8-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-amino-6-benzyl-7-hydroxy-1,4-dioxooctan-3-yl]quinoline-2-carboxamide
CID 158886552
(2S)-N-[(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]-2-(quinoline-2-carbonylamino)butanediamide;(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide
CID 87998828
(2S)-N-[(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]-2-(quinoline-2-carbonylamino)butanediamide;9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
CID 3006571
[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
CID 171358535
(3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142142538
(2S)-N-[(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]-2-aminobutanediamide
CID 10098023
(2R,3S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-(furan-2-yl)-4-phenylbutanoic acid
CID 70090488
2-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 155742614

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide (CID 21029466) is N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide is CC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C.
What is the InChIKey of N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide?
The InChIKey is SQQVXLJMHGXLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O5/c1-25(45)20-33(42-36(47)31-19-18-27-14-10-11-17-30(27)40-31)37(48)41-32(21-26-12-6-5-7-13-26)35(46)24-44-23-29-16-9-8-15-28(29)22-34(44)38(49)43-39(2,3)4/h5-7,10-14,17-19,28-29,32-35,46H,8-9,15-16,20-24H2,1-4H3,(H,41,48)(H,42,47)(H,43,49).
What are the key properties of N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide?
N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide has a molecular weight of 669.87 g/mol, XLogP of 4.20, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 21029466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).