tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate

C47H77N5O7S — CID 143357958

About tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate

tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate (PubChem CID 143357958) has the molecular formula C47H77N5O7S and a molecular weight of 856.23 g/mol. Its IUPAC name is tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate
• PubChem CID: 143357958
• Molecular Formula: C47H77N5O7S
• Molecular Weight: 856.23 g/mol
• Exact Mass: 855.55
• IUPAC Name: tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate
• SMILES: C/C=S(/CC1(NC(=O)N[C@H](C(=O)N2CC3C([C@H]2C(=O)NC(C(=O)C(=O)NCCC(=O)OC(C)(C)C)C2C4CCC42)C3(C)C)C2(C)CCCCC2)CCCCC1)C(C)(C)CC
• InChI: InChI=1S/C47H77N5O7S/c1-11-44(6,7)60(12-2)28-47(24-17-14-18-25-47)51-42(58)50-38(46(10)22-15-13-16-23-46)41(57)52-27-31-34(45(31,8)9)36(52)39(55)49-35(33-29-19-20-30(29)33)37(54)40(56)48-26-21-32(53)59-43(3,4)5/h12,29-31,33-36,38H,11,13-28H2,1-10H3,(H,48,56)(H,49,55)(H2,50,51,58)/t29?,30?,31?,33?,34?,35?,36-,38+,60?/m0/s1
• InChIKey: FJXXMFYMVHLNJC-DRAPYPODSA-N
• XLogP: 6.65
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.23
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate (CID 143357958) is tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate is C/C=S(/CC1(NC(=O)N[C@H](C(=O)N2CC3C([C@H]2C(=O)NC(C(=O)C(=O)NCCC(=O)OC(C)(C)C)C2C4CCC42)C3(C)C)C2(C)CCCCC2)CCCCC1)C(C)(C)CC.

What is the InChIKey of tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate?

The InChIKey is FJXXMFYMVHLNJC-DRAPYPODSA-N. The full InChI is InChI=1S/C47H77N5O7S/c1-11-44(6,7)60(12-2)28-47(24-17-14-18-25-47)51-42(58)50-38(46(10)22-15-13-16-23-46)41(57)52-27-31-34(45(31,8)9)36(52)39(55)49-35(33-29-19-20-30(29)33)37(54)40(56)48-26-21-32(53)59-43(3,4)5/h12,29-31,33-36,38H,11,13-28H2,1-10H3,(H,48,56)(H,49,55)(H2,50,51,58)/t29?,30?,31?,33?,34?,35?,36-,38+,60?/m0/s1.

What are the key properties of tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate?

tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate has a molecular weight of 856.23 g/mol, XLogP of 6.65, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-(5-bicyclo[2.1.0]pentanyl)-3-[[(2S)-3-[(2S)-2-[[1-[[(Z)-ethylidene(2-methylbutan-2-yl)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopropanoyl]amino]propanoate is sourced from PubChem (CID 143357958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).