(1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C34H42N6O6S — CID 70959959

IUPAC(1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCc1cc(-c2nccs2)cc2c1ncn2[C@@H]1C[C@H]2C(=O)NC3(C(=O)O)C[C@H]3/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C34H42N6O6S/c1-20-14-21(29-35-12-13-47-29)15-25-27(20)36-19-40(25)23-16-26-28(41)38-34(31(43)44)17-22(34)10-8-6-5-7-9-11-24(30(42)39(26)18-23)37-32(45)46-33(2,3)4/h8,10,12-15,19,22-24,26H,5-7,9,11,16-18H2,1-4H3,(H,37,45)(H,38,41)(H,43,44)/b10-8-/t22-,23-,24-,26+,34?/m1/s1
InChIKeyDREPXZBXNPOFKB-XQLHOIHBSA-N
MW662.81 g/mol
LogP4.98
Rot. Bonds4

About (1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 70959959) has the molecular formula C34H42N6O6S and a molecular weight of 662.81 g/mol. Its IUPAC name is (1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID70959959
Molecular FormulaC34H42N6O6S
Molecular Weight662.81 g/mol
Exact Mass662.29
IUPAC Name(1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCc1cc(-c2nccs2)cc2c1ncn2[C@@H]1C[C@H]2C(=O)NC3(C(=O)O)C[C@H]3/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C34H42N6O6S/c1-20-14-21(29-35-12-13-47-29)15-25-27(20)36-19-40(25)23-16-26-28(41)38-34(31(43)44)17-22(34)10-8-6-5-7-9-11-24(30(42)39(26)18-23)37-32(45)46-33(2,3)4/h8,10,12-15,19,22-24,26H,5-7,9,11,16-18H2,1-4H3,(H,37,45)(H,38,41)(H,43,44)/b10-8-/t22-,23-,24-,26+,34?/m1/s1
InChIKeyDREPXZBXNPOFKB-XQLHOIHBSA-N
XLogP4.98
TPSA155.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.81
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[4-phenyl-5-(1,3-thiazol-2-yl)triazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90841091
(1S,4R,6S,14S,18S)-18-[4-(3-chloro-4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91390816
(1S,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70965303
(1S,4S,6S,7Z,14R,18S)-18-(4,5-diphenyltriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70959939
(1S,4S,6S,7Z,14R,18S)-18-(4,5-dipropyltriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 15976190
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91154801
(1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 15973843
(1S,4S,6S,14R,18S)-18-[5-(3,4-dichlorophenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90693635
(1S,4R,6S,14R,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 86573888
(1S,4R,6R,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59554495
18-[tert-butyl(dimethyl)silyl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 67329833
(1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 15975006

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 70959959) is (1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is Cc1cc(-c2nccs2)cc2c1ncn2[C@@H]1C[C@H]2C(=O)NC3(C(=O)O)C[C@H]3/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N2C1.
What is the InChIKey of (1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is DREPXZBXNPOFKB-XQLHOIHBSA-N. The full InChI is InChI=1S/C34H42N6O6S/c1-20-14-21(29-35-12-13-47-29)15-25-27(20)36-19-40(25)23-16-26-28(41)38-34(31(43)44)17-22(34)10-8-6-5-7-9-11-24(30(42)39(26)18-23)37-32(45)46-33(2,3)4/h8,10,12-15,19,22-24,26H,5-7,9,11,16-18H2,1-4H3,(H,37,45)(H,38,41)(H,43,44)/b10-8-/t22-,23-,24-,26+,34?/m1/s1.
What are the key properties of (1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 662.81 g/mol, XLogP of 4.98, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-[4-methyl-6-(1,3-thiazol-2-yl)benzimidazol-1-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 70959959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).