(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C42H64N6O7 — CID 11693445

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11693445) has the molecular formula C42H64N6O7 and a molecular weight of 765.01 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11693445
• Molecular Formula: C42H64N6O7
• Molecular Weight: 765.01 g/mol
• Exact Mass: 764.48
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)c1c(C3(C)CC3)c(=O)c1=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C
• InChI: InChI=1S/C42H64N6O7/c1-11-16-25(31(49)36(53)43-21-12-2)44-35(52)30-27-24(40(27,6)7)22-48(30)37(54)34(42(9)17-14-13-15-18-42)46-38(55)45-26(39(3,4)5)23-47(10)29-28(32(50)33(29)51)41(8)19-20-41/h12,24-27,30,34H,2,11,13-23H2,1,3-10H3,(H,43,53)(H,44,52)(H2,45,46,55)/t24-,25?,26+,27-,30-,34+/m0/s1
• InChIKey: DUHMXJNINLRWTE-UGIQXFIKSA-N
• XLogP: 3.46
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	765.01
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11693445) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)c1c(C3(C)CC3)c(=O)c1=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is DUHMXJNINLRWTE-UGIQXFIKSA-N. The full InChI is InChI=1S/C42H64N6O7/c1-11-16-25(31(49)36(53)43-21-12-2)44-35(52)30-27-24(40(27,6)7)22-48(30)37(54)34(42(9)17-14-13-15-18-42)46-38(55)45-26(39(3,4)5)23-47(10)29-28(32(50)33(29)51)41(8)19-20-41/h12,24-27,30,34H,2,11,13-23H2,1,3-10H3,(H,43,53)(H,44,52)(H2,45,46,55)/t24-,25?,26+,27-,30-,34+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 765.01 g/mol, XLogP of 3.46, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-[2-(1-methylcyclopropyl)-3,4-dioxocyclobuten-1-yl]amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11693445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).