tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C30H46N4O6S — CID 58604768

About tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58604768) has the molecular formula C30H46N4O6S and a molecular weight of 590.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58604768
• Molecular Formula: C30H46N4O6S
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.31
• IUPAC Name: tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC[C@@H](NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCc1cccs1
• InChI: InChI=1S/C30H46N4O6S/c1-10-12-19(22(35)25(37)31-15-17-13-11-14-41-17)32-24(36)21-20-18(30(20,8)9)16-34(21)26(38)23(28(2,3)4)33-27(39)40-29(5,6)7/h11,13-14,18-21,23H,10,12,15-16H2,1-9H3,(H,31,37)(H,32,36)(H,33,39)/t18?,19-,20+,21+,23-/m1/s1
• InChIKey: NOTPAWKZXLSROA-CYVPJEJKSA-N
• XLogP: 3.64
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58604768) is tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[C@@H](NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCc1cccs1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NOTPAWKZXLSROA-CYVPJEJKSA-N. The full InChI is InChI=1S/C30H46N4O6S/c1-10-12-19(22(35)25(37)31-15-17-13-11-14-41-17)32-24(36)21-20-18(30(20,8)9)16-34(21)26(38)23(28(2,3)4)33-27(39)40-29(5,6)7/h11,13-14,18-21,23H,10,12,15-16H2,1-9H3,(H,31,37)(H,32,36)(H,33,39)/t18?,19-,20+,21+,23-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 590.79 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(1R,2S)-2-[[(3R)-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58604768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).