(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H64N6O6 — CID 58800029

IUPAC(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-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](CN1CCCCC1=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC
InChIInChI=1S/C38H64N6O6/c1-9-11-17-25(30(46)33(48)39-10-2)40-32(47)29-28-24(37(28,6)7)22-44(29)34(49)31(38(8)19-14-12-15-20-38)42-35(50)41-26(36(3,4)5)23-43-21-16-13-18-27(43)45/h24-26,28-29,31H,9-23H2,1-8H3,(H,39,48)(H,40,47)(H2,41,42,50)/t24-,25?,26+,28-,29-,31+/m0/s1
InChIKeyGQNOVTXNAWLAGL-DDTHQQGESA-N
MW700.97 g/mol
LogP3.91
Rot. Bonds14

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58800029) has the molecular formula C38H64N6O6 and a molecular weight of 700.97 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-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-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID58800029
Molecular FormulaC38H64N6O6
Molecular Weight700.97 g/mol
Exact Mass700.49
IUPAC Name(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-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](CN1CCCCC1=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC
InChIInChI=1S/C38H64N6O6/c1-9-11-17-25(30(46)33(48)39-10-2)40-32(47)29-28-24(37(28,6)7)22-44(29)34(49)31(38(8)19-14-12-15-20-38)42-35(50)41-26(36(3,4)5)23-43-21-16-13-18-27(43)45/h24-26,28-29,31H,9-23H2,1-8H3,(H,39,48)(H,40,47)(H2,41,42,50)/t24-,25?,26+,28-,29-,31+/m0/s1
InChIKeyGQNOVTXNAWLAGL-DDTHQQGESA-N
XLogP3.91
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.97
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-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-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58800029) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-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-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-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-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-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](CN1CCCCC1=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is GQNOVTXNAWLAGL-DDTHQQGESA-N. The full InChI is InChI=1S/C38H64N6O6/c1-9-11-17-25(30(46)33(48)39-10-2)40-32(47)29-28-24(37(28,6)7)22-44(29)34(49)31(38(8)19-14-12-15-20-38)42-35(50)41-26(36(3,4)5)23-43-21-16-13-18-27(43)45/h24-26,28-29,31H,9-23H2,1-8H3,(H,39,48)(H,40,47)(H2,41,42,50)/t24-,25?,26+,28-,29-,31+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 700.97 g/mol, XLogP of 3.91, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58800029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).