3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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

C58H85BN8O9 — CID 123188060

IUPAC3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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
SMILESCCCCCCCCc1ccc(C(=O)NC(CCCN)C(=O)N(C)C2C(=O)NC(C)C(=O)NC(C(=O)NC(C)B3OC4CC5CC(C5(C)C)C4(C)O3)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
InChIInChI=1S/C58H85BN8O9/c1-9-10-11-12-13-14-16-38-18-21-42(35(2)29-38)53(69)65-45(17-15-24-60)56(72)67(8)51-40-20-23-48(74-28-26-62)44(32-40)43-30-39(19-22-47(43)73-27-25-61)31-46(66-52(68)36(3)63-55(51)71)54(70)64-37(4)59-75-50-34-41-33-49(57(41,5)6)58(50,7)76-59/h18-23,29-30,32,36-37,41,45-46,49-51H,9-17,24-28,31,33-34,60-62H2,1-8H3,(H,63,71)(H,64,70)(H,65,69)(H,66,68)
InChIKeyPRCVBFWKHQRGKB-UHFFFAOYSA-N
MW1049.18 g/mol
LogP5.59
Rot. Bonds23

About 3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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

3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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 123188060) has the molecular formula C58H85BN8O9 and a molecular weight of 1049.18 g/mol. Its IUPAC name is 3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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 Name3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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 CID123188060
Molecular FormulaC58H85BN8O9
Molecular Weight1049.18 g/mol
Exact Mass1048.65
IUPAC Name3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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
SMILESCCCCCCCCc1ccc(C(=O)NC(CCCN)C(=O)N(C)C2C(=O)NC(C)C(=O)NC(C(=O)NC(C)B3OC4CC5CC(C5(C)C)C4(C)O3)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
InChIInChI=1S/C58H85BN8O9/c1-9-10-11-12-13-14-16-38-18-21-42(35(2)29-38)53(69)65-45(17-15-24-60)56(72)67(8)51-40-20-23-48(74-28-26-62)44(32-40)43-30-39(19-22-47(43)73-27-25-61)31-46(66-52(68)36(3)63-55(51)71)54(70)64-37(4)59-75-50-34-41-33-49(57(41,5)6)58(50,7)76-59/h18-23,29-30,32,36-37,41,45-46,49-51H,9-17,24-28,31,33-34,60-62H2,1-8H3,(H,63,71)(H,64,70)(H,65,69)(H,66,68)
InChIKeyPRCVBFWKHQRGKB-UHFFFAOYSA-N
XLogP5.59
TPSA251.69 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001049.18
LogP ≤ 55.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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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Related Compounds

(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
[(1R)-1-[[(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-5-amino-2-[(2-fluoro-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]ethyl]boronic acid
CID 144964700
(8S,11S,14S)-14-[[(2S)-5-amino-2-[(4-octylbenzoyl)amino]pentanoyl]-methylamino]-3,18-bis(3-aminopropoxy)-11-methyl-10,13-dioxo-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratetracyclo[6.1.1.11,8.02,6]undecan-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 144964896
3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 123696178
(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[4-amino-2-[(4-heptyl-2-methylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 171471024
(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(2-methylsulfanyl-4-octylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 145311095
(8S,11S,14S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[(2S)-2-[(4-hexyl-2-methylbenzoyl)amino]-4-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 145310979
(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[[4-(2-hexylpyrimidin-5-yl)-2-methylbenzoyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 152888282
(11S)-3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[(2-methyl-4-octylbenzoyl)amino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 144964568
(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptyl-2,3-dimethylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 145310813
(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 118531910
(8S,11S,14S)-3,18-bis(2-aminoethoxy)-14-[[(2S)-4-amino-2-[(4-heptoxy-2,6-dimethylbenzoyl)amino]butanoyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 145311229

Frequently Asked Questions

What is the IUPAC name of 3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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 3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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 123188060) is 3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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 3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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 3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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 CCCCCCCCc1ccc(C(=O)NC(CCCN)C(=O)N(C)C2C(=O)NC(C)C(=O)NC(C(=O)NC(C)B3OC4CC5CC(C5(C)C)C4(C)O3)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.
What is the InChIKey of 3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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 PRCVBFWKHQRGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H85BN8O9/c1-9-10-11-12-13-14-16-38-18-21-42(35(2)29-38)53(69)65-45(17-15-24-60)56(72)67(8)51-40-20-23-48(74-28-26-62)44(32-40)43-30-39(19-22-47(43)73-27-25-61)31-46(66-52(68)36(3)63-55(51)71)54(70)64-37(4)59-75-50-34-41-33-49(57(41,5)6)58(50,7)76-59/h18-23,29-30,32,36-37,41,45-46,49-51H,9-17,24-28,31,33-34,60-62H2,1-8H3,(H,63,71)(H,64,70)(H,65,69)(H,66,68).
What are the key properties of 3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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?
3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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 1049.18 g/mol, XLogP of 5.59, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,18-bis(2-aminoethoxy)-14-[[5-amino-2-[(2-methyl-4-octylbenzoyl)amino]pentanoyl]-methylamino]-11-methyl-10,13-dioxo-N-[1-(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 123188060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).