(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C40H66N6O7 — CID 58799595

IUPAC(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC
InChIInChI=1S/C40H66N6O7/c1-10-12-18-26(33(49)35(51)41-19-11-2)42-34(50)32-30-25(40(30,8)9)22-46(32)36(52)31(24-16-14-13-15-17-24)44-37(53)43-27(38(3,4)5)23-45-28(47)20-39(6,7)21-29(45)48/h24-27,30-32H,10-23H2,1-9H3,(H,41,51)(H,42,50)(H2,43,44,53)/t25-,26?,27+,30-,31-,32-/m0/s1
InChIKeyANXMBKOMMMCFHR-GZONJXKTSA-N
MW743.00 g/mol
LogP4.08
Rot. Bonds15

About (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58799595) has the molecular formula C40H66N6O7 and a molecular weight of 743.00 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID58799595
Molecular FormulaC40H66N6O7
Molecular Weight743.00 g/mol
Exact Mass742.50
IUPAC Name(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC
InChIInChI=1S/C40H66N6O7/c1-10-12-18-26(33(49)35(51)41-19-11-2)42-34(50)32-30-25(40(30,8)9)22-46(32)36(52)31(24-16-14-13-15-17-24)44-37(53)43-27(38(3,4)5)23-45-28(47)20-39(6,7)21-29(45)48/h24-27,30-32H,10-23H2,1-9H3,(H,41,51)(H,42,50)(H2,43,44,53)/t25-,26?,27+,30-,31-,32-/m0/s1
InChIKeyANXMBKOMMMCFHR-GZONJXKTSA-N
XLogP4.08
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.00
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58799595) is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-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-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is ANXMBKOMMMCFHR-GZONJXKTSA-N. The full InChI is InChI=1S/C40H66N6O7/c1-10-12-18-26(33(49)35(51)41-19-11-2)42-34(50)32-30-25(40(30,8)9)22-46(32)36(52)31(24-16-14-13-15-17-24)44-37(53)43-27(38(3,4)5)23-45-28(47)20-39(6,7)21-29(45)48/h24-27,30-32H,10-23H2,1-9H3,(H,41,51)(H,42,50)(H2,43,44,53)/t25-,26?,27+,30-,31-,32-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 743.00 g/mol, XLogP of 4.08, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(propylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58799595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).