(2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C40H66F2IN5O5S — CID 162551686

About (2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 162551686) has the molecular formula C40H66F2IN5O5S and a molecular weight of 893.96 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 162551686
• Molecular Formula: C40H66F2IN5O5S
• Molecular Weight: 893.96 g/mol
• Exact Mass: 893.38
• IUPAC Name: (2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)I(CCCC(F)F)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1(C/S(=C/C)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C
• InChI: InChI=1S/C40H66F2IN5O5S/c1-9-24-44-34(51)32(49)43(23-17-18-28(41)42)47-33(50)30-29-27(38(29,6)7)25-48(30)35(52)31(39(8)19-13-11-14-20-39)45-36(53)46-40(21-15-12-16-22-40)26-54(10-2)37(3,4)5/h9-10,27-31H,1,11-26H2,2-8H3,(H,44,51)(H,47,50)(H2,45,46,53)/t27?,29?,30-,31+,54?/m0/s1
• InChIKey: DLKQHEQYKKRRET-XOYNTJCUSA-N
• XLogP: 7.11
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.96
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 162551686) is (2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)I(CCCC(F)F)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1(C/S(=C/C)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C.

What is the InChIKey of (2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is DLKQHEQYKKRRET-XOYNTJCUSA-N. The full InChI is InChI=1S/C40H66F2IN5O5S/c1-9-24-44-34(51)32(49)43(23-17-18-28(41)42)47-33(50)30-29-27(38(29,6)7)25-48(30)35(52)31(39(8)19-13-11-14-20-39)45-36(53)46-40(21-15-12-16-22-40)26-54(10-2)37(3,4)5/h9-10,27-31H,1,11-26H2,2-8H3,(H,44,51)(H,47,50)(H2,45,46,53)/t27?,29?,30-,31+,54?/m0/s1.

What are the key properties of (2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 893.96 g/mol, XLogP of 7.11, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[4,4-difluorobutyl-[2-oxo-2-(prop-2-enylamino)acetyl]-λ3-iodanyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 162551686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).