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

C38H55N5O7 — CID 58605254

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

tert-butyl N-[(1S)-2-[(1R,2S)-2-[[(3R)-1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58605254) has the molecular formula C38H55N5O7 and a molecular weight of 693.89 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1R,2S)-2-[[(3R)-1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-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-[(1S)-2-[(1R,2S)-2-[[(3R)-1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58605254
• Molecular Formula: C38H55N5O7
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.41
• IUPAC Name: tert-butyl N-[(1S)-2-[(1R,2S)-2-[[(3R)-1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: C=CCC[C@@H](NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)NCc1ccccc1
• InChI: InChI=1S/C38H55N5O7/c1-7-8-19-27(32(45)34(47)39-21-20-28(44)40-22-24-15-11-9-12-16-24)41-33(46)31-29-26(38(29,5)6)23-43(31)35(48)30(25-17-13-10-14-18-25)42-36(49)50-37(2,3)4/h7,9,11-12,15-16,25-27,29-31H,1,8,10,13-14,17-23H2,2-6H3,(H,39,47)(H,40,44)(H,41,46)(H,42,49)/t26?,27-,29+,30+,31+/m1/s1
• InChIKey: NGGCHCRWWKTRMT-YNQBZTTKSA-N
• XLogP: 3.79
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(1R,2S)-2-[[(3R)-1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-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-[(1S)-2-[(1R,2S)-2-[[(3R)-1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58605254) is tert-butyl N-[(1S)-2-[(1R,2S)-2-[[(3R)-1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-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-[(1S)-2-[(1R,2S)-2-[[(3R)-1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-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-[(1S)-2-[(1R,2S)-2-[[(3R)-1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is C=CCC[C@@H](NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)NCc1ccccc1.

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

The InChIKey is NGGCHCRWWKTRMT-YNQBZTTKSA-N. The full InChI is InChI=1S/C38H55N5O7/c1-7-8-19-27(32(45)34(47)39-21-20-28(44)40-22-24-15-11-9-12-16-24)41-33(46)31-29-26(38(29,5)6)23-43(31)35(48)30(25-17-13-10-14-18-25)42-36(49)50-37(2,3)4/h7,9,11-12,15-16,25-27,29-31H,1,8,10,13-14,17-23H2,2-6H3,(H,39,47)(H,40,44)(H,41,46)(H,42,49)/t26?,27-,29+,30+,31+/m1/s1.

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

tert-butyl N-[(1S)-2-[(1R,2S)-2-[[(3R)-1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 693.89 g/mol, XLogP of 3.79, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(1R,2S)-2-[[(3R)-1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58605254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).