benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate

C41H54N4O9 — CID 11571312

IUPACbenzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate
SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C41H54N4O9/c1-4-12-32(37(48)39(50)42-24-35(47)53-26-27-13-7-5-8-14-27)43-38(49)33-23-31-25-45(33)40(51)36(29-16-9-6-10-17-29)44-34(46)22-28-15-11-18-30(21-28)52-20-19-41(2,3)54-31/h5,7-8,11,13-15,18,21,29,31-33,36H,4,6,9-10,12,16-17,19-20,22-26H2,1-3H3,(H,42,50)(H,43,49)(H,44,46)/t31-,32?,33+,36+/m1/s1
InChIKeyCBATWNWELXWLJU-JOQKKFQASA-N
MW746.90 g/mol
LogP3.56
Rot. Bonds11

About benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate

benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate (PubChem CID 11571312) has the molecular formula C41H54N4O9 and a molecular weight of 746.90 g/mol. Its IUPAC name is benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate
PubChem CID11571312
Molecular FormulaC41H54N4O9
Molecular Weight746.90 g/mol
Exact Mass746.39
IUPAC Namebenzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate
SMILESCCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C41H54N4O9/c1-4-12-32(37(48)39(50)42-24-35(47)53-26-27-13-7-5-8-14-27)43-38(49)33-23-31-25-45(33)40(51)36(29-16-9-6-10-17-29)44-34(46)22-28-15-11-18-30(21-28)52-20-19-41(2,3)54-31/h5,7-8,11,13-15,18,21,29,31-33,36H,4,6,9-10,12,16-17,19-20,22-26H2,1-3H3,(H,42,50)(H,43,49)(H,44,46)/t31-,32?,33+,36+/m1/s1
InChIKeyCBATWNWELXWLJU-JOQKKFQASA-N
XLogP3.56
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.90
LogP ≤ 53.56
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-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate (CID 11571312) is benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate is CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
The InChIKey is CBATWNWELXWLJU-JOQKKFQASA-N. The full InChI is InChI=1S/C41H54N4O9/c1-4-12-32(37(48)39(50)42-24-35(47)53-26-27-13-7-5-8-14-27)43-38(49)33-23-31-25-45(33)40(51)36(29-16-9-6-10-17-29)44-34(46)22-28-15-11-18-30(21-28)52-20-19-41(2,3)54-31/h5,7-8,11,13-15,18,21,29,31-33,36H,4,6,9-10,12,16-17,19-20,22-26H2,1-3H3,(H,42,50)(H,43,49)(H,44,46)/t31-,32?,33+,36+/m1/s1.
What are the key properties of benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate?
benzyl 2-[[3-[[(7R,9S,12S)-12-cyclohexyl-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate has a molecular weight of 746.90 g/mol, XLogP of 3.56, 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-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-carbonyl]amino]-2-oxohexanoyl]amino]acetate is sourced from PubChem (CID 11571312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).