(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

C38H50N6O5 — CID 11050653

About (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

(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 (PubChem CID 11050653) has the molecular formula C38H50N6O5 and a molecular weight of 670.86 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 11050653
• Molecular Formula: C38H50N6O5
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.38
• IUPAC Name: (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
• SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)NC(=O)c1ccc2ccccc2n1
• InChI: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)31(19-24-11-5-4-6-12-24)41-35(47)28(39)21-34(46)42-36(48)30-18-17-25-13-9-10-16-29(25)40-30/h4-6,9-13,16-18,26-28,31-33,45H,7-8,14-15,19-23,39H2,1-3H3,(H,41,47)(H,43,49)(H,42,46,48)/t26-,27-,28+,31+,32+,33-/m1/s1
• InChIKey: KCGRLCGIJYMACR-NAWMAGHLSA-N
• XLogP: 3.09
• TPSA: 166.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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](N)CC(=O)NC(=O)c1ccc2ccccc2n1.

What is the InChIKey of (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?

The InChIKey is KCGRLCGIJYMACR-NAWMAGHLSA-N. The full InChI is InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)31(19-24-11-5-4-6-12-24)41-35(47)28(39)21-34(46)42-36(48)30-18-17-25-13-9-10-16-29(25)40-30/h4-6,9-13,16-18,26-28,31-33,45H,7-8,14-15,19-23,39H2,1-3H3,(H,41,47)(H,43,49)(H,42,46,48)/t26-,27-,28+,31+,32+,33-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 670.86 g/mol, XLogP of 3.09, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 11050653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).