tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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

C39H57N5O7 — CID 58705570

About tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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 58705570) has the molecular formula C39H57N5O7 and a molecular weight of 707.91 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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: 58705570
• Molecular Formula: C39H57N5O7
• Molecular Weight: 707.91 g/mol
• Exact Mass: 707.43
• IUPAC Name: tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)N(C)Cc1ccccc1
• InChI: InChI=1S/C39H57N5O7/c1-8-9-20-28(33(46)35(48)40-22-21-29(45)43(7)23-25-16-12-10-13-17-25)41-34(47)32-30-27(39(30,5)6)24-44(32)36(49)31(26-18-14-11-15-19-26)42-37(50)51-38(2,3)4/h8,10,12-13,16-17,26-28,30-32H,1,9,11,14-15,18-24H2,2-7H3,(H,40,48)(H,41,47)(H,42,50)/t27-,28-,30-,31-,32-/m0/s1
• InChIKey: YKKFLQBABSJRFI-JPQUJUHESA-N
• XLogP: 4.13
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.91
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
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,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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 58705570) is tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)N(C)Cc1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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 YKKFLQBABSJRFI-JPQUJUHESA-N. The full InChI is InChI=1S/C39H57N5O7/c1-8-9-20-28(33(46)35(48)40-22-21-29(45)43(7)23-25-16-12-10-13-17-25)41-34(47)32-30-27(39(30,5)6)24-44(32)36(49)31(26-18-14-11-15-19-26)42-37(50)51-38(2,3)4/h8,10,12-13,16-17,26-28,30-32H,1,9,11,14-15,18-24H2,2-7H3,(H,40,48)(H,41,47)(H,42,50)/t27-,28-,30-,31-,32-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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 707.91 g/mol, XLogP of 4.13, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-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 58705570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).