tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C33H50N4O5 — CID 59415495

About tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 59415495) has the molecular formula C33H50N4O5 and a molecular weight of 582.79 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 59415495
• Molecular Formula: C33H50N4O5
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.38
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C33H50N4O5/c1-20(2)28(35-29(38)21(3)36(7)32(41)42-33(4,5)6)31(40)37-26-18-11-9-14-23(26)19-27(37)30(39)34-25-17-12-15-22-13-8-10-16-24(22)25/h8,10,13,16,20-21,23,25-28H,9,11-12,14-15,17-19H2,1-7H3,(H,34,39)(H,35,38)/t21-,23?,25+,26?,27-,28-/m0/s1
• InChIKey: SSUSJOSPBHWXHZ-PRWDIUETSA-N
• XLogP: 4.74
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 59415495) is tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is SSUSJOSPBHWXHZ-PRWDIUETSA-N. The full InChI is InChI=1S/C33H50N4O5/c1-20(2)28(35-29(38)21(3)36(7)32(41)42-33(4,5)6)31(40)37-26-18-11-9-14-23(26)19-27(37)30(39)34-25-17-12-15-22-13-8-10-16-24(22)25/h8,10,13,16,20-21,23,25-28H,9,11-12,14-15,17-19H2,1-7H3,(H,34,39)(H,35,38)/t21-,23?,25+,26?,27-,28-/m0/s1.

What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 582.79 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59415495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).