[(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

C47H68BFN8O9 — CID 144964700

IUPAC[(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
SMILESCCCCCCCCc1ccc(C(=O)N[C@@H](CCCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)B(O)O)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(F)c1
InChIInChI=1S/C47H68BFN8O9/c1-5-6-7-8-9-10-12-31-14-17-34(37(49)26-31)44(59)55-38(13-11-20-50)47(62)57(4)42-33-16-19-41(66-24-22-52)36(28-33)35-25-32(15-18-40(35)65-23-21-51)27-39(45(60)54-30(3)48(63)64)56-43(58)29(2)53-46(42)61/h14-19,25-26,28-30,38-39,42,63-64H,5-13,20-24,27,50-52H2,1-4H3,(H,53,61)(H,54,60)(H,55,59)(H,56,58)/t29-,30-,38-,39-,42-/m0/s1
InChIKeyZWSDRLKPSJDMQW-KTDQDNFKSA-N
MW918.92 g/mol
LogP2.17
Rot. Bonds23

About [(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

[(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 (PubChem CID 144964700) has the molecular formula C47H68BFN8O9 and a molecular weight of 918.92 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID144964700
Molecular FormulaC47H68BFN8O9
Molecular Weight918.92 g/mol
Exact Mass918.52
IUPAC Name[(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
SMILESCCCCCCCCc1ccc(C(=O)N[C@@H](CCCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)B(O)O)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(F)c1
InChIInChI=1S/C47H68BFN8O9/c1-5-6-7-8-9-10-12-31-14-17-34(37(49)26-31)44(59)55-38(13-11-20-50)47(62)57(4)42-33-16-19-41(66-24-22-52)36(28-33)35-25-32(15-18-40(35)65-23-21-51)27-39(45(60)54-30(3)48(63)64)56-43(58)29(2)53-46(42)61/h14-19,25-26,28-30,38-39,42,63-64H,5-13,20-24,27,50-52H2,1-4H3,(H,53,61)(H,54,60)(H,55,59)(H,56,58)/t29-,30-,38-,39-,42-/m0/s1
InChIKeyZWSDRLKPSJDMQW-KTDQDNFKSA-N
XLogP2.17
TPSA273.69 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.92
LogP ≤ 52.17
H-Bond Donors ≤ 59
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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCc1ccc(C(=O)N[C@@H](CCCN)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)B(O)O)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(F)c1.
What is the InChIKey of [(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?
The InChIKey is ZWSDRLKPSJDMQW-KTDQDNFKSA-N. The full InChI is InChI=1S/C47H68BFN8O9/c1-5-6-7-8-9-10-12-31-14-17-34(37(49)26-31)44(59)55-38(13-11-20-50)47(62)57(4)42-33-16-19-41(66-24-22-52)36(28-33)35-25-32(15-18-40(35)65-23-21-51)27-39(45(60)54-30(3)48(63)64)56-43(58)29(2)53-46(42)61/h14-19,25-26,28-30,38-39,42,63-64H,5-13,20-24,27,50-52H2,1-4H3,(H,53,61)(H,54,60)(H,55,59)(H,56,58)/t29-,30-,38-,39-,42-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 918.92 g/mol, XLogP of 2.17, 23 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 144964700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).