methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C55H76BrN7O14 — CID 145310963

IUPACmethyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(OCCNC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c2c(C)cc(Br)cc2C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C55H76BrN7O14/c1-31-26-36(56)27-32(2)43(31)46(65)61-39(16-15-21-57-50(69)75-53(4,5)6)48(67)63(13)44-35-18-20-42(74-25-23-59-52(71)77-55(10,11)12)38(30-35)37-28-34(17-19-41(37)73-24-22-58-51(70)76-54(7,8)9)29-40(49(68)72-14)62-45(64)33(3)60-47(44)66/h17-20,26-28,30,33,39-40,44H,15-16,21-25,29H2,1-14H3,(H,57,69)(H,58,70)(H,59,71)(H,60,66)(H,61,65)(H,62,64)/t33-,39-,40-,44-/m0/s1
InChIKeyOMQXYPFEPGIUAH-OZVOXBHZSA-N
MW1139.15 g/mol
LogP6.86
Rot. Bonds17

About methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 145310963) has the molecular formula C55H76BrN7O14 and a molecular weight of 1139.15 g/mol. Its IUPAC name is methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
PubChem CID145310963
Molecular FormulaC55H76BrN7O14
Molecular Weight1139.15 g/mol
Exact Mass1137.46
IUPAC Namemethyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(OCCNC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c2c(C)cc(Br)cc2C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C55H76BrN7O14/c1-31-26-36(56)27-32(2)43(31)46(65)61-39(16-15-21-57-50(69)75-53(4,5)6)48(67)63(13)44-35-18-20-42(74-25-23-59-52(71)77-55(10,11)12)38(30-35)37-28-34(17-19-41(37)73-24-22-58-51(70)76-54(7,8)9)29-40(49(68)72-14)62-45(64)33(3)60-47(44)66/h17-20,26-28,30,33,39-40,44H,15-16,21-25,29H2,1-14H3,(H,57,69)(H,58,70)(H,59,71)(H,60,66)(H,61,65)(H,62,64)/t33-,39-,40-,44-/m0/s1
InChIKeyOMQXYPFEPGIUAH-OZVOXBHZSA-N
XLogP6.86
TPSA267.36 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001139.15
LogP ≤ 56.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate with MolForge

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Related Compounds

methyl (8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 170273250
methyl (8S,11S,14S)-11-methyl-14-[methyl-[(2S)-2-[[(2S)-2-(methylamino)-3-(2-methylpropoxy)propanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 145311012
methyl (8S,11S,14S)-14-[[(2S)-2-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-3,18-bis(2-amino-2-oxoethoxy)-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-carboxylate
CID 170275534
methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 126687950
methyl (8S,11S,14S)-14-[[(2S)-2-(benzoyloxyamino)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 163928478
tert-butyl N-[(4S)-4-[[4-(4-butylphenyl)benzoyl]amino]-5-[[(7S,10S,13S)-13-(methoxymethyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-5-oxopentyl]carbamate
CID 155019773
methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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-carboxylate
CID 126732409
tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-3-amino-2-[[4-(4-methylphenyl)benzoyl]amino]propanoyl]-methylamino]-13-[(Z)-N'-hydroxycarbamimidoyl]-10-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate
CID 145310588
tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[methyl-[(7S,10S,13S)-10-methyl-13-[2-(methylamino)ethylcarbamoyl]-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]amino]-6-oxohexyl]carbamate
CID 145310660
methyl (8S,11S,14S)-14-[[(2S)-2-[2-[decyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylsulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 126732290
methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 126732415
methyl 3,18-dihydroxy-11-methyl-14-[methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(octanoylamino)propanoylamino]hexanoyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 123945103

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The IUPAC name of methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 145310963) is methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.
What is the SMILES notation for methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The canonical SMILES for methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is COC(=O)[C@@H]1Cc2ccc(OCCNC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c2c(C)cc(Br)cc2C)C(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The InChIKey is OMQXYPFEPGIUAH-OZVOXBHZSA-N. The full InChI is InChI=1S/C55H76BrN7O14/c1-31-26-36(56)27-32(2)43(31)46(65)61-39(16-15-21-57-50(69)75-53(4,5)6)48(67)63(13)44-35-18-20-42(74-25-23-59-52(71)77-55(10,11)12)38(30-35)37-28-34(17-19-41(37)73-24-22-58-51(70)76-54(7,8)9)29-40(49(68)72-14)62-45(64)33(3)60-47(44)66/h17-20,26-28,30,33,39-40,44H,15-16,21-25,29H2,1-14H3,(H,57,69)(H,58,70)(H,59,71)(H,60,66)(H,61,65)(H,62,64)/t33-,39-,40-,44-/m0/s1.
What are the key properties of methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 1139.15 g/mol, XLogP of 6.86, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 145310963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).