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

C62H99N7O17S — CID 126732290

IUPACmethyl (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
SMILESCCCCCCCCCCN(CCS(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2OCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C62H99N7O17S/c1-17-18-19-20-21-22-23-26-34-69(57(76)85-61(9,10)11)35-37-87(78,79)67-46(27-24-25-32-63-55(74)83-59(3,4)5)53(72)68(15)50-43-29-31-48(81-36-33-64-56(75)84-60(6,7)8)45(40-43)44-38-42(28-30-49(44)82-58(77)86-62(12,13)14)39-47(54(73)80-16)66-51(70)41(2)65-52(50)71/h28-31,38,40-41,46-47,50,67H,17-27,32-37,39H2,1-16H3,(H,63,74)(H,64,75)(H,65,71)(H,66,70)/t41-,46-,47-,50-/m0/s1
InChIKeyKBBGNSDOSJNPKE-NWXCJMDYSA-N
MW1246.57 g/mol
LogP9.15
Rot. Bonds27

About 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

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 (PubChem CID 126732290) has the molecular formula C62H99N7O17S and a molecular weight of 1246.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID126732290
Molecular FormulaC62H99N7O17S
Molecular Weight1246.57 g/mol
Exact Mass1245.68
IUPAC Namemethyl (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
SMILESCCCCCCCCCCN(CCS(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2OCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C62H99N7O17S/c1-17-18-19-20-21-22-23-26-34-69(57(76)85-61(9,10)11)35-37-87(78,79)67-46(27-24-25-32-63-55(74)83-59(3,4)5)53(72)68(15)50-43-29-31-48(81-36-33-64-56(75)84-60(6,7)8)45(40-43)44-38-42(28-30-49(44)82-58(77)86-62(12,13)14)39-47(54(73)80-16)66-51(70)41(2)65-52(50)71/h28-31,38,40-41,46-47,50,67H,17-27,32-37,39H2,1-16H3,(H,63,74)(H,64,75)(H,65,71)(H,66,70)/t41-,46-,47-,50-/m0/s1
InChIKeyKBBGNSDOSJNPKE-NWXCJMDYSA-N
XLogP9.15
TPSA301.94 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.57
LogP ≤ 59.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCN(CCS(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2OCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is KBBGNSDOSJNPKE-NWXCJMDYSA-N. The full InChI is InChI=1S/C62H99N7O17S/c1-17-18-19-20-21-22-23-26-34-69(57(76)85-61(9,10)11)35-37-87(78,79)67-46(27-24-25-32-63-55(74)83-59(3,4)5)53(72)68(15)50-43-29-31-48(81-36-33-64-56(75)84-60(6,7)8)45(40-43)44-38-42(28-30-49(44)82-58(77)86-62(12,13)14)39-47(54(73)80-16)66-51(70)41(2)65-52(50)71/h28-31,38,40-41,46-47,50,67H,17-27,32-37,39H2,1-16H3,(H,63,74)(H,64,75)(H,65,71)(H,66,70)/t41-,46-,47-,50-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1246.57 g/mol, XLogP of 9.15, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126732290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).