(7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

C35H50N4O7 — CID 11599883

IUPAC(7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2
InChIInChI=1S/C35H50N4O7/c1-5-11-27(31(41)33(43)36-17-6-2)37-32(42)28-21-26-22-39(28)34(44)30(24-13-8-7-9-14-24)38-29(40)20-23-12-10-15-25(19-23)45-18-16-35(3,4)46-26/h6,10,12,15,19,24,26-28,30H,2,5,7-9,11,13-14,16-18,20-22H2,1,3-4H3,(H,36,43)(H,37,42)(H,38,40)/t26-,27?,28+,30+/m1/s1
InChIKeyJMQLVAREPUAGLB-NUNHRSAASA-N
MW638.81 g/mol
LogP3.00
Rot. Bonds9

About (7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

(7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (PubChem CID 11599883) has the molecular formula C35H50N4O7 and a molecular weight of 638.81 g/mol. Its IUPAC name is (7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide.

Molecular Properties

Compound Name(7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
PubChem CID11599883
Molecular FormulaC35H50N4O7
Molecular Weight638.81 g/mol
Exact Mass638.37
IUPAC Name(7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2
InChIInChI=1S/C35H50N4O7/c1-5-11-27(31(41)33(43)36-17-6-2)37-32(42)28-21-26-22-39(28)34(44)30(24-13-8-7-9-14-24)38-29(40)20-23-12-10-15-25(19-23)45-18-16-35(3,4)46-26/h6,10,12,15,19,24,26-28,30H,2,5,7-9,11,13-14,16-18,20-22H2,1,3-4H3,(H,36,43)(H,37,42)(H,38,40)/t26-,27?,28+,30+/m1/s1
InChIKeyJMQLVAREPUAGLB-NUNHRSAASA-N
XLogP3.00
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.81
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?
The IUPAC name of (7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (CID 11599883) is (7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide.
What is the SMILES notation for (7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?
The canonical SMILES for (7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2.
What is the InChIKey of (7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?
The InChIKey is JMQLVAREPUAGLB-NUNHRSAASA-N. The full InChI is InChI=1S/C35H50N4O7/c1-5-11-27(31(41)33(43)36-17-6-2)37-32(42)28-21-26-22-39(28)34(44)30(24-13-8-7-9-14-24)38-29(40)20-23-12-10-15-25(19-23)45-18-16-35(3,4)46-26/h6,10,12,15,19,24,26-28,30H,2,5,7-9,11,13-14,16-18,20-22H2,1,3-4H3,(H,36,43)(H,37,42)(H,38,40)/t26-,27?,28+,30+/m1/s1.
What are the key properties of (7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?
(7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide has a molecular weight of 638.81 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide is sourced from PubChem (CID 11599883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).