benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate

C39H50N4O9 — CID 11542193

IUPACbenzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate
SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C39H50N4O9/c1-2-11-31(36(46)38(48)40-23-34(45)52-25-26-12-5-3-6-13-26)41-37(47)32-22-30-24-43(32)39(49)35(28-15-7-4-8-16-28)42-33(44)21-27-14-9-17-29(20-27)50-18-10-19-51-30/h3,5-6,9,12-14,17,20,28,30-32,35H,2,4,7-8,10-11,15-16,18-19,21-25H2,1H3,(H,40,48)(H,41,47)(H,42,44)/t30-,31?,32+,35+/m1/s1
InChIKeyMXLMCJDWRDDYKD-QTWNWOHFSA-N
MW718.85 g/mol
LogP2.78
Rot. Bonds11

About benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate

benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate (PubChem CID 11542193) has the molecular formula C39H50N4O9 and a molecular weight of 718.85 g/mol. Its IUPAC name is benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate
PubChem CID11542193
Molecular FormulaC39H50N4O9
Molecular Weight718.85 g/mol
Exact Mass718.36
IUPAC Namebenzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate
SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C39H50N4O9/c1-2-11-31(36(46)38(48)40-23-34(45)52-25-26-12-5-3-6-13-26)41-37(47)32-22-30-24-43(32)39(49)35(28-15-7-4-8-16-28)42-33(44)21-27-14-9-17-29(20-27)50-18-10-19-51-30/h3,5-6,9,12-14,17,20,28,30-32,35H,2,4,7-8,10-11,15-16,18-19,21-25H2,1H3,(H,40,48)(H,41,47)(H,42,44)/t30-,31?,32+,35+/m1/s1
InChIKeyMXLMCJDWRDDYKD-QTWNWOHFSA-N
XLogP2.78
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.85
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate (CID 11542193) is benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate is CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
The InChIKey is MXLMCJDWRDDYKD-QTWNWOHFSA-N. The full InChI is InChI=1S/C39H50N4O9/c1-2-11-31(36(46)38(48)40-23-34(45)52-25-26-12-5-3-6-13-26)41-37(47)32-22-30-24-43(32)39(49)35(28-15-7-4-8-16-28)42-33(44)21-27-14-9-17-29(20-27)50-18-10-19-51-30/h3,5-6,9,12-14,17,20,28,30-32,35H,2,4,7-8,10-11,15-16,18-19,21-25H2,1H3,(H,40,48)(H,41,47)(H,42,44)/t30-,31?,32+,35+/m1/s1.
What are the key properties of benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate has a molecular weight of 718.85 g/mol, XLogP of 2.78, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetate is sourced from PubChem (CID 11542193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).