benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate

C50H68N8O12 — CID 10350960

IUPACbenzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate
SMILESCN1CC(=O)NCC(=O)N(C2CCCCC2)CC(=O)NC(CCC(=O)OCc2ccccc2)C(=O)N(C)CC(=O)NCC(=O)N(C2CCCCC2)CC(=O)NC(CCC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C50H68N8O12/c1-55-29-41(59)51-27-45(63)58(38-21-13-6-14-22-38)32-44(62)54-40(24-26-48(66)70-34-36-17-9-4-10-18-36)50(68)56(2)30-42(60)52-28-46(64)57(37-19-11-5-12-20-37)31-43(61)53-39(49(55)67)23-25-47(65)69-33-35-15-7-3-8-16-35/h3-4,7-10,15-18,37-40H,5-6,11-14,19-34H2,1-2H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)
InChIKeySXGIDGJKIYGMLP-UHFFFAOYSA-N
MW973.14 g/mol
LogP1.49
Rot. Bonds12

About benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate

benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate (PubChem CID 10350960) has the molecular formula C50H68N8O12 and a molecular weight of 973.14 g/mol. Its IUPAC name is benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate
PubChem CID10350960
Molecular FormulaC50H68N8O12
Molecular Weight973.14 g/mol
Exact Mass972.50
IUPAC Namebenzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate
SMILESCN1CC(=O)NCC(=O)N(C2CCCCC2)CC(=O)NC(CCC(=O)OCc2ccccc2)C(=O)N(C)CC(=O)NCC(=O)N(C2CCCCC2)CC(=O)NC(CCC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C50H68N8O12/c1-55-29-41(59)51-27-45(63)58(38-21-13-6-14-22-38)32-44(62)54-40(24-26-48(66)70-34-36-17-9-4-10-18-36)50(68)56(2)30-42(60)52-28-46(64)57(37-19-11-5-12-20-37)31-43(61)53-39(49(55)67)23-25-47(65)69-33-35-15-7-3-8-16-35/h3-4,7-10,15-18,37-40H,5-6,11-14,19-34H2,1-2H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)
InChIKeySXGIDGJKIYGMLP-UHFFFAOYSA-N
XLogP1.49
TPSA250.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.14
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate with MolForge

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Related Compounds

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CID 123664935
3-[(2R)-4-methyl-3,6-dioxopiperazin-2-yl]propanoic acid
CID 99868064
benzyl 3-[(2S)-pyrrolidin-2-yl]propanoate
CID 58375773
benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
CID 4868209
benzyl 3-(5-oxo-1,3-oxazolidin-4-yl)propanoate
CID 166811067
3-benzyl-1-cyclobutylpiperazine-2,5-dione
CID 64969345
benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
benzyl 3-(2-oxopiperazin-1-yl)propanoate
CID 67570499
benzyl N-[4-[(2S,9E)-4-methyl-3,15-dioxo-1,4-diazacyclopentadec-9-en-2-yl]butyl]carbamate
CID 173285947
benzyl 2-[(2R)-1-cyclopentyl-3-oxopiperazin-2-yl]acetate
CID 42426678
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
(6S)-1-cyclohexyl-4-(2-methylpropanoyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26220986

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate?
The IUPAC name of benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate (CID 10350960) is benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate.
What is the SMILES notation for benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate?
The canonical SMILES for benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate is CN1CC(=O)NCC(=O)N(C2CCCCC2)CC(=O)NC(CCC(=O)OCc2ccccc2)C(=O)N(C)CC(=O)NCC(=O)N(C2CCCCC2)CC(=O)NC(CCC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate?
The InChIKey is SXGIDGJKIYGMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N8O12/c1-55-29-41(59)51-27-45(63)58(38-21-13-6-14-22-38)32-44(62)54-40(24-26-48(66)70-34-36-17-9-4-10-18-36)50(68)56(2)30-42(60)52-28-46(64)57(37-19-11-5-12-20-37)31-43(61)53-39(49(55)67)23-25-47(65)69-33-35-15-7-3-8-16-35/h3-4,7-10,15-18,37-40H,5-6,11-14,19-34H2,1-2H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62).
What are the key properties of benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate?
benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate has a molecular weight of 973.14 g/mol, XLogP of 1.49, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[10,22-dicyclohexyl-4,16-dimethyl-3,6,9,12,15,18,21,24-octaoxo-14-(3-oxo-3-phenylmethoxypropyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoate is sourced from PubChem (CID 10350960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).