(2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide

C27H43N5O5S — CID 10482657

About (2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide

(2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide (PubChem CID 10482657) has the molecular formula C27H43N5O5S and a molecular weight of 549.74 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide
• PubChem CID: 10482657
• Molecular Formula: C27H43N5O5S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.30
• IUPAC Name: (2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide
• SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1S(=O)(=O)[C@H](CNC(=O)[C@@H](N)CC(N)=O)Cc1ccccc1
• InChI: InChI=1S/C27H43N5O5S/c1-27(2,3)31-26(35)23-14-19-11-7-8-12-20(19)17-32(23)38(36,37)21(13-18-9-5-4-6-10-18)16-30-25(34)22(28)15-24(29)33/h4-6,9-10,19-23H,7-8,11-17,28H2,1-3H3,(H2,29,33)(H,30,34)(H,31,35)/t19-,20+,21-,22-,23-/m0/s1
• InChIKey: WPKJHKLJWALMLE-SPHOGXRMSA-N
• XLogP: 1.04
• TPSA: 164.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide?

The IUPAC name of (2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide (CID 10482657) is (2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide.

What is the SMILES notation for (2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide?

The canonical SMILES for (2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1S(=O)(=O)[C@H](CNC(=O)[C@@H](N)CC(N)=O)Cc1ccccc1.

What is the InChIKey of (2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide?

The InChIKey is WPKJHKLJWALMLE-SPHOGXRMSA-N. The full InChI is InChI=1S/C27H43N5O5S/c1-27(2,3)31-26(35)23-14-19-11-7-8-12-20(19)17-32(23)38(36,37)21(13-18-9-5-4-6-10-18)16-30-25(34)22(28)15-24(29)33/h4-6,9-10,19-23H,7-8,11-17,28H2,1-3H3,(H2,29,33)(H,30,34)(H,31,35)/t19-,20+,21-,22-,23-/m0/s1.

What are the key properties of (2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide?

(2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide has a molecular weight of 549.74 g/mol, XLogP of 1.04, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-2-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropyl]-2-aminobutanediamide is sourced from PubChem (CID 10482657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).