methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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 — IUPAC name, SMILES, InChIKey & properties

Name: methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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

methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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 (PubChem CID 158412929) has the molecular formula C61H83N5O12 and a molecular weight of 1078.36 g/mol. Its IUPAC name is methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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.

Molecular Properties

Compound Name	methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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
PubChem CID	158412929
Molecular Formula	C61H83N5O12
Molecular Weight	1078.36 g/mol
Exact Mass	1077.60
IUPAC Name	methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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
SMILES	CCCCCCCCc1ccc(C(=O)C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc3ccc(OCCNC(=O)OC(C)(C)C)c(c3)-c3cc2ccc3OCCC)c(/C=C/C#N)c1
InChI	InChI=1S/C61H83N5O12/c1-12-14-15-16-17-18-20-41-22-25-46(43(35-41)21-19-29-62)50(67)39-45(28-30-63-58(72)77-60(4,5)6)56(70)66(10)54-44-24-27-53(75-32-13-2)48(38-44)47-36-42(23-26-52(47)76-33-31-64-59(73)78-61(7,8)9)37-49(57(71)74-11)65-55(69)40(3)34-51(54)68/h19,21-27,35-36,38,40,45,49,54H,12-18,20,28,30-34,37,39H2,1-11H3,(H,63,72)(H,64,73)(H,65,69)/b21-19+/t40-,45-,49+,54+/m1/s1
InChIKey	XAESDWICFWNXQT-BXYRIUNBSA-N
XLogP	10.60
TPSA	228.76 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	24
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.36
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Analyze methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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?

The IUPAC name of methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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 158412929) is methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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.

What is the SMILES notation for methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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?

The canonical SMILES for methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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 is CCCCCCCCc1ccc(C(=O)C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc3ccc(OCCNC(=O)OC(C)(C)C)c(c3)-c3cc2ccc3OCCC)c(/C=C/C#N)c1.

What is the InChIKey of methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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?

The InChIKey is XAESDWICFWNXQT-BXYRIUNBSA-N. The full InChI is InChI=1S/C61H83N5O12/c1-12-14-15-16-17-18-20-41-22-25-46(43(35-41)21-19-29-62)50(67)39-45(28-30-63-58(72)77-60(4,5)6)56(70)66(10)54-44-24-27-53(75-32-13-2)48(38-44)47-36-42(23-26-52(47)76-33-31-64-59(73)78-61(7,8)9)37-49(57(71)74-11)65-55(69)40(3)34-51(54)68/h19,21-27,35-36,38,40,45,49,54H,12-18,20,28,30-34,37,39H2,1-11H3,(H,63,72)(H,64,73)(H,65,69)/b21-19+/t40-,45-,49+,54+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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?

Where does this data come from?

All data for methyl (8S,11R,14S)-14-[[(2R)-4-[2-[(E)-2-cyanoethenyl]-4-octylphenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-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 is sourced from PubChem (CID 158412929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).