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

C39H51N5O5 — CID 158886552

About 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

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 (PubChem CID 158886552) has the molecular formula C39H51N5O5 and a molecular weight of 669.87 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158886552
• Molecular Formula: C39H51N5O5
• Molecular Weight: 669.87 g/mol
• Exact Mass: 669.39
• IUPAC Name: 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
• SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)Cc1ccccc1
• InChI: InChI=1S/C39H51N5O5/c1-39(2,3)43-38(49)33-20-27-14-7-8-15-28(27)23-44(33)24-35(46)29(19-25-11-5-4-6-12-25)21-34(45)32(22-36(40)47)42-37(48)31-18-17-26-13-9-10-16-30(26)41-31/h4-6,9-13,16-18,27-29,32-33,35,46H,7-8,14-15,19-24H2,1-3H3,(H2,40,47)(H,42,48)(H,43,49)/t27-,28+,29+,32-,33-,35+/m0/s1
• InChIKey: JDRYDDBMAWJIDC-JVOKHQAJSA-N
• XLogP: 4.18
• TPSA: 154.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.87
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)Cc1ccccc1.

What is the InChIKey of 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?

The InChIKey is JDRYDDBMAWJIDC-JVOKHQAJSA-N. The full InChI is InChI=1S/C39H51N5O5/c1-39(2,3)43-38(49)33-20-27-14-7-8-15-28(27)23-44(33)24-35(46)29(19-25-11-5-4-6-12-25)21-34(45)32(22-36(40)47)42-37(48)31-18-17-26-13-9-10-16-30(26)41-31/h4-6,9-13,16-18,27-29,32-33,35,46H,7-8,14-15,19-24H2,1-3H3,(H2,40,47)(H,42,48)(H,43,49)/t27-,28+,29+,32-,33-,35+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 669.87 g/mol, XLogP of 4.18, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158886552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).