(8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C51H79BN6O8 — CID 144964952

IUPAC(8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCCCCCCCCCCCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
InChIInChI=1S/C51H79BN6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-45(59)58(7)46-36-21-23-42(64-27-25-54)39(30-36)38-28-35(20-22-41(38)63-26-24-53)29-40(57-47(60)33(2)55-49(46)62)48(61)56-34(3)52-65-44-32-37-31-43(50(37,4)5)51(44,6)66-52/h20-23,28,30,33-34,37,40,43-44,46H,8-19,24-27,29,31-32,53-54H2,1-7H3,(H,55,62)(H,56,61)(H,57,60)/t33-,34-,37-,40-,43-,44+,46-,51-/m0/s1
InChIKeyYLRGSASWARBVMY-JRJQVHDYSA-N
MW915.04 g/mol
LogP6.55
Rot. Bonds22

About (8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 144964952) has the molecular formula C51H79BN6O8 and a molecular weight of 915.04 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

Compound Name(8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
PubChem CID144964952
Molecular FormulaC51H79BN6O8
Molecular Weight915.04 g/mol
Exact Mass914.61
IUPAC Name(8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCCCCCCCCCCCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
InChIInChI=1S/C51H79BN6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-45(59)58(7)46-36-21-23-42(64-27-25-54)39(30-36)38-28-35(20-22-41(38)63-26-24-53)29-40(57-47(60)33(2)55-49(46)62)48(61)56-34(3)52-65-44-32-37-31-43(50(37,4)5)51(44,6)66-52/h20-23,28,30,33-34,37,40,43-44,46H,8-19,24-27,29,31-32,53-54H2,1-7H3,(H,55,62)(H,56,61)(H,57,60)/t33-,34-,37-,40-,43-,44+,46-,51-/m0/s1
InChIKeyYLRGSASWARBVMY-JRJQVHDYSA-N
XLogP6.55
TPSA196.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.04
LogP ≤ 56.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The IUPAC name of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 144964952) is (8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.
What is the SMILES notation for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The canonical SMILES for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCCCCCCCCCCCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.
What is the InChIKey of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The InChIKey is YLRGSASWARBVMY-JRJQVHDYSA-N. The full InChI is InChI=1S/C51H79BN6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-45(59)58(7)46-36-21-23-42(64-27-25-54)39(30-36)38-28-35(20-22-41(38)63-26-24-53)29-40(57-47(60)33(2)55-49(46)62)48(61)56-34(3)52-65-44-32-37-31-43(50(37,4)5)51(44,6)66-52/h20-23,28,30,33-34,37,40,43-44,46H,8-19,24-27,29,31-32,53-54H2,1-7H3,(H,55,62)(H,56,61)(H,57,60)/t33-,34-,37-,40-,43-,44+,46-,51-/m0/s1.
What are the key properties of (8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
(8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 915.04 g/mol, XLogP of 6.55, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl(tetradecanoyl)amino]-10,13-dioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 144964952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).