[(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

C31H54N6O7 — CID 143361948

About [(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

[(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (PubChem CID 143361948) has the molecular formula C31H54N6O7 and a molecular weight of 622.81 g/mol. Its IUPAC name is [(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• PubChem CID: 143361948
• Molecular Formula: C31H54N6O7
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.41
• IUPAC Name: [(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• SMILES: CCNC(=O)OC[C@@H](NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C31H54N6O7/c1-10-33-28(43)44-15-19(29(2,3)4)35-27(42)36-23(30(5,6)7)26(41)37-14-17-20(31(17,8)9)21(37)25(40)34-18(13-16-11-12-16)22(38)24(32)39/h16-21,23,25,34,40H,10-15H2,1-9H3,(H2,32,39)(H,33,43)(H2,35,36,42)/t17-,18?,19+,20-,21?,23?,25?/m0/s1
• InChIKey: BCVOIYUMBDMJBA-NZULMSMKSA-N
• XLogP: 1.48
• TPSA: 192.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The IUPAC name of [(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (CID 143361948) is [(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

What is the SMILES notation for [(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The canonical SMILES for [(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is CCNC(=O)OC[C@@H](NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The InChIKey is BCVOIYUMBDMJBA-NZULMSMKSA-N. The full InChI is InChI=1S/C31H54N6O7/c1-10-33-28(43)44-15-19(29(2,3)4)35-27(42)36-23(30(5,6)7)26(41)37-14-17-20(31(17,8)9)21(37)25(40)34-18(13-16-11-12-16)22(38)24(32)39/h16-21,23,25,34,40H,10-15H2,1-9H3,(H2,32,39)(H,33,43)(H2,35,36,42)/t17-,18?,19+,20-,21?,23?,25?/m0/s1.

What are the key properties of [(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

[(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate has a molecular weight of 622.81 g/mol, XLogP of 1.48, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[1-[(1R,5S)-2-[[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is sourced from PubChem (CID 143361948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).