methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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

C51H79N7O11 — CID 126687878

IUPACmethyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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
SMILESCCCCCCCCCCCCCCNC(=O)N[C@H](COCCCC)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OC)c(c2)-c2cc1ccc2OC
InChIInChI=1S/C51H79N7O11/c1-9-11-13-14-15-16-17-18-19-20-21-22-27-52-51(65)57-41(33-69-28-12-10-2)48(62)54-34(3)46(60)53-32-44(59)58(5)45-37-24-26-43(67-7)39(31-37)38-29-36(23-25-42(38)66-6)30-40(50(64)68-8)56-47(61)35(4)55-49(45)63/h23-26,29,31,34-35,40-41,45H,9-22,27-28,30,32-33H2,1-8H3,(H,53,60)(H,54,62)(H,55,63)(H,56,61)(H2,52,57,65)/t34-,35+,40+,41-,45+/m1/s1
InChIKeyBZSUPZQWOLADFK-WOGNKFGNSA-N
MW966.23 g/mol
LogP5.40
Rot. Bonds28

About methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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

methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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 (PubChem CID 126687878) has the molecular formula C51H79N7O11 and a molecular weight of 966.23 g/mol. Its IUPAC name is methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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.

Molecular Properties

Compound Namemethyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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
PubChem CID126687878
Molecular FormulaC51H79N7O11
Molecular Weight966.23 g/mol
Exact Mass965.58
IUPAC Namemethyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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
SMILESCCCCCCCCCCCCCCNC(=O)N[C@H](COCCCC)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OC)c(c2)-c2cc1ccc2OC
InChIInChI=1S/C51H79N7O11/c1-9-11-13-14-15-16-17-18-19-20-21-22-27-52-51(65)57-41(33-69-28-12-10-2)48(62)54-34(3)46(60)53-32-44(59)58(5)45-37-24-26-43(67-7)39(31-37)38-29-36(23-25-42(38)66-6)30-40(50(64)68-8)56-47(61)35(4)55-49(45)63/h23-26,29,31,34-35,40-41,45H,9-22,27-28,30,32-33H2,1-8H3,(H,53,60)(H,54,62)(H,55,63)(H,56,61)(H2,52,57,65)/t34-,35+,40+,41-,45+/m1/s1
InChIKeyBZSUPZQWOLADFK-WOGNKFGNSA-N
XLogP5.40
TPSA231.83 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500966.23
LogP ≤ 55.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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?
The IUPAC name of methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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 126687878) is methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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.
What is the SMILES notation for methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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?
The canonical SMILES for methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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 is CCCCCCCCCCCCCCNC(=O)N[C@H](COCCCC)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OC)c(c2)-c2cc1ccc2OC.
What is the InChIKey of methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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?
The InChIKey is BZSUPZQWOLADFK-WOGNKFGNSA-N. The full InChI is InChI=1S/C51H79N7O11/c1-9-11-13-14-15-16-17-18-19-20-21-22-27-52-51(65)57-41(33-69-28-12-10-2)48(62)54-34(3)46(60)53-32-44(59)58(5)45-37-24-26-43(67-7)39(31-37)38-29-36(23-25-42(38)66-6)30-40(50(64)68-8)56-47(61)35(4)55-49(45)63/h23-26,29,31,34-35,40-41,45H,9-22,27-28,30,32-33H2,1-8H3,(H,53,60)(H,54,62)(H,55,63)(H,56,61)(H2,52,57,65)/t34-,35+,40+,41-,45+/m1/s1.
What are the key properties of methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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?
methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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 has a molecular weight of 966.23 g/mol, XLogP of 5.40, 28 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-3-butoxy-2-(tetradecylcarbamoylamino)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dimethoxy-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 is sourced from PubChem (CID 126687878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).