tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C34H57N5O7 — CID 58705671

About tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58705671) has the molecular formula C34H57N5O7 and a molecular weight of 647.86 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58705671
• Molecular Formula: C34H57N5O7
• Molecular Weight: 647.86 g/mol
• Exact Mass: 647.43
• IUPAC Name: tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCC[C@H](NC(=O)[C@@H]1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)NC(C)(C)C
• InChI: InChI=1S/C34H57N5O7/c1-10-14-22(27(41)29(43)35-18-17-23(40)38-32(2,3)4)36-28(42)26-24-21(34(24,8)9)19-39(26)30(44)25(20-15-12-11-13-16-20)37-31(45)46-33(5,6)7/h20-22,24-26H,10-19H2,1-9H3,(H,35,43)(H,36,42)(H,37,45)(H,38,40)/t21?,22-,24?,25?,26-/m0/s1
• InChIKey: DPGUGWNSLBRLJU-GMJJFKCOSA-N
• XLogP: 3.22
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.86
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
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-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58705671) is tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCC[C@H](NC(=O)[C@@H]1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)NC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is DPGUGWNSLBRLJU-GMJJFKCOSA-N. The full InChI is InChI=1S/C34H57N5O7/c1-10-14-22(27(41)29(43)35-18-17-23(40)38-32(2,3)4)36-28(42)26-24-21(34(24,8)9)19-39(26)30(44)25(20-15-12-11-13-16-20)37-31(45)46-33(5,6)7/h20-22,24-26H,10-19H2,1-9H3,(H,35,43)(H,36,42)(H,37,45)(H,38,40)/t21?,22-,24?,25?,26-/m0/s1.

What are the key properties of tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 647.86 g/mol, XLogP of 3.22, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58705671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).