tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate

C32H51N5O7S — CID 10416808

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate (PubChem CID 10416808) has the molecular formula C32H51N5O7S and a molecular weight of 649.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 10416808
• Molecular Formula: C32H51N5O7S
• Molecular Weight: 649.86 g/mol
• Exact Mass: 649.35
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate
• SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1S(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H51N5O7S/c1-31(2,3)36-29(40)26-17-22-14-10-11-15-23(22)19-37(26)45(42,43)20-24(16-21-12-8-7-9-13-21)34-28(39)25(18-27(33)38)35-30(41)44-32(4,5)6/h7-9,12-13,22-26H,10-11,14-20H2,1-6H3,(H2,33,38)(H,34,39)(H,35,41)(H,36,40)/t22-,23+,24-,25-,26-/m0/s1
• InChIKey: KVGVZASDPPIXQI-UUNMLIRYSA-N
• XLogP: 2.61
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.86
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate (CID 10416808) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate.

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

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

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

The InChIKey is KVGVZASDPPIXQI-UUNMLIRYSA-N. The full InChI is InChI=1S/C32H51N5O7S/c1-31(2,3)36-29(40)26-17-22-14-10-11-15-23(22)19-37(26)45(42,43)20-24(16-21-12-8-7-9-13-21)34-28(39)25(18-27(33)38)35-30(41)44-32(4,5)6/h7-9,12-13,22-26H,10-11,14-20H2,1-6H3,(H2,33,38)(H,34,39)(H,35,41)(H,36,40)/t22-,23+,24-,25-,26-/m0/s1.

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

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 649.86 g/mol, XLogP of 2.61, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3-phenylpropan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 10416808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).