(1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide

C39H50N4O2S2 — CID 122368383

IUPAC(1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide
SMILESCc1cccc(NC(=S)NC(=O)C2C[C@@H]3C[C@@H]4[C@@]5(C)CCC[C@@](C)(C(=O)NC(=S)Nc6cccc(C)c6)[C@@H]5CC[C@]24C=C3C(C)C)c1
InChIInChI=1S/C39H50N4O2S2/c1-23(2)29-22-39-17-14-31-37(5,15-9-16-38(31,6)34(45)43-36(47)41-28-13-8-11-25(4)19-28)32(39)21-26(29)20-30(39)33(44)42-35(46)40-27-12-7-10-24(3)18-27/h7-8,10-13,18-19,22-23,26,30-32H,9,14-17,20-21H2,1-6H3,(H2,40,42,44,46)(H2,41,43,45,47)/t26-,30?,31-,32-,37+,38-,39+/m1/s1
InChIKeyQDOAEIVSSLLWAS-MGRCOULWSA-N
MW670.99 g/mol
LogP8.46
Rot. Bonds5

About (1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide

(1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide (PubChem CID 122368383) has the molecular formula C39H50N4O2S2 and a molecular weight of 670.99 g/mol. Its IUPAC name is (1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide.

Molecular Properties

Compound Name(1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide
PubChem CID122368383
Molecular FormulaC39H50N4O2S2
Molecular Weight670.99 g/mol
Exact Mass670.34
IUPAC Name(1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide
SMILESCc1cccc(NC(=S)NC(=O)C2C[C@@H]3C[C@@H]4[C@@]5(C)CCC[C@@](C)(C(=O)NC(=S)Nc6cccc(C)c6)[C@@H]5CC[C@]24C=C3C(C)C)c1
InChIInChI=1S/C39H50N4O2S2/c1-23(2)29-22-39-17-14-31-37(5,15-9-16-38(31,6)34(45)43-36(47)41-28-13-8-11-25(4)19-28)32(39)21-26(29)20-30(39)33(44)42-35(46)40-27-12-7-10-24(3)18-27/h7-8,10-13,18-19,22-23,26,30-32H,9,14-17,20-21H2,1-6H3,(H2,40,42,44,46)(H2,41,43,45,47)/t26-,30?,31-,32-,37+,38-,39+/m1/s1
InChIKeyQDOAEIVSSLLWAS-MGRCOULWSA-N
XLogP8.46
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.99
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide?
The IUPAC name of (1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide (CID 122368383) is (1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide.
What is the SMILES notation for (1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide?
The canonical SMILES for (1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide is Cc1cccc(NC(=S)NC(=O)C2C[C@@H]3C[C@@H]4[C@@]5(C)CCC[C@@](C)(C(=O)NC(=S)Nc6cccc(C)c6)[C@@H]5CC[C@]24C=C3C(C)C)c1.
What is the InChIKey of (1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide?
The InChIKey is QDOAEIVSSLLWAS-MGRCOULWSA-N. The full InChI is InChI=1S/C39H50N4O2S2/c1-23(2)29-22-39-17-14-31-37(5,15-9-16-38(31,6)34(45)43-36(47)41-28-13-8-11-25(4)19-28)32(39)21-26(29)20-30(39)33(44)42-35(46)40-27-12-7-10-24(3)18-27/h7-8,10-13,18-19,22-23,26,30-32H,9,14-17,20-21H2,1-6H3,(H2,40,42,44,46)(H2,41,43,45,47)/t26-,30?,31-,32-,37+,38-,39+/m1/s1.
What are the key properties of (1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide?
(1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide has a molecular weight of 670.99 g/mol, XLogP of 8.46, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,9R,10R,12S)-5,9-dimethyl-5-N,14-N-bis[(3-methylphenyl)carbamothioyl]-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxamide is sourced from PubChem (CID 122368383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).