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

C53H73N7O15 — CID 163928478

IUPACmethyl (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
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](CCN(C)C(=O)OC(C)(C)C)NOC(=O)c2ccccc2)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C53H73N7O15/c1-32-43(61)57-39(47(65)69-13)30-33-19-21-40(70-27-24-54-48(66)72-51(2,3)4)36(29-33)37-31-35(20-22-41(37)71-28-25-55-49(67)73-52(5,6)7)42(44(62)56-32)60(12)45(63)38(23-26-59(11)50(68)74-53(8,9)10)58-75-46(64)34-17-15-14-16-18-34/h14-22,29,31-32,38-39,42,58H,23-28,30H2,1-13H3,(H,54,66)(H,55,67)(H,56,62)(H,57,61)/t32-,38-,39-,42-/m0/s1
InChIKeyRGOPTQPEKUISDL-AVJADLLDSA-N
MW1048.20 g/mol
LogP5.37
Rot. Bonds17

About 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

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 (PubChem CID 163928478) has the molecular formula C53H73N7O15 and a molecular weight of 1048.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID163928478
Molecular FormulaC53H73N7O15
Molecular Weight1048.20 g/mol
Exact Mass1047.52
IUPAC Namemethyl (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
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](CCN(C)C(=O)OC(C)(C)C)NOC(=O)c2ccccc2)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C53H73N7O15/c1-32-43(61)57-39(47(65)69-13)30-33-19-21-40(70-27-24-54-48(66)72-51(2,3)4)36(29-33)37-31-35(20-22-41(37)71-28-25-55-49(67)73-52(5,6)7)42(44(62)56-32)60(12)45(63)38(23-26-59(11)50(68)74-53(8,9)10)58-75-46(64)34-17-15-14-16-18-34/h14-22,29,31-32,38-39,42,58H,23-28,30H2,1-13H3,(H,54,66)(H,55,67)(H,56,62)(H,57,61)/t32-,38-,39-,42-/m0/s1
InChIKeyRGOPTQPEKUISDL-AVJADLLDSA-N
XLogP5.37
TPSA267.80 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.20
LogP ≤ 55.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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)-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
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-[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,11R,14S)-14-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 160868301
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,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 157370421
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
methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[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 170277031
methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 159782797
tert-butyl N-[(3S)-3-acetamido-4-[[(7S,10S,13S)-3,18-bis(2-amino-2-oxoethoxy)-13-(cyanomethylcarbamoyl)-10-methyl-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]-4-oxobutyl]carbamate
CID 170275536

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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](CCN(C)C(=O)OC(C)(C)C)NOC(=O)c2ccccc2)C(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is RGOPTQPEKUISDL-AVJADLLDSA-N. The full InChI is InChI=1S/C53H73N7O15/c1-32-43(61)57-39(47(65)69-13)30-33-19-21-40(70-27-24-54-48(66)72-51(2,3)4)36(29-33)37-31-35(20-22-41(37)71-28-25-55-49(67)73-52(5,6)7)42(44(62)56-32)60(12)45(63)38(23-26-59(11)50(68)74-53(8,9)10)58-75-46(64)34-17-15-14-16-18-34/h14-22,29,31-32,38-39,42,58H,23-28,30H2,1-13H3,(H,54,66)(H,55,67)(H,56,62)(H,57,61)/t32-,38-,39-,42-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1048.20 g/mol, XLogP of 5.37, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163928478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).