(1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C34H29N3O6S2 — CID 19250482

IUPAC(1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@H](c3cc([N+](=O)[O-])ccc3OCc3ccccc3C)c3sc(=O)[nH]c3S[C@H]42)cc1
InChIInChI=1S/C34H29N3O6S2/c1-16-7-9-19(10-8-16)36-32(38)27-22-14-23(28(27)33(36)39)29-26(22)25(30-31(44-29)35-34(40)45-30)21-13-20(37(41)42)11-12-24(21)43-15-18-6-4-3-5-17(18)2/h3-13,22-23,25-29H,14-15H2,1-2H3,(H,35,40)/t22-,23-,25+,26+,27+,28+,29-/m1/s1
InChIKeyAORDHMMGNXCONG-OQUGKOETSA-N
MW639.76 g/mol
LogP6.22
Rot. Bonds6

About (1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 19250482) has the molecular formula C34H29N3O6S2 and a molecular weight of 639.76 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name(1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID19250482
Molecular FormulaC34H29N3O6S2
Molecular Weight639.76 g/mol
Exact Mass639.15
IUPAC Name(1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILESCc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@H](c3cc([N+](=O)[O-])ccc3OCc3ccccc3C)c3sc(=O)[nH]c3S[C@H]42)cc1
InChIInChI=1S/C34H29N3O6S2/c1-16-7-9-19(10-8-16)36-32(38)27-22-14-23(28(27)33(36)39)29-26(22)25(30-31(44-29)35-34(40)45-30)21-13-20(37(41)42)11-12-24(21)43-15-18-6-4-3-5-17(18)2/h3-13,22-23,25-29H,14-15H2,1-2H3,(H,35,40)/t22-,23-,25+,26+,27+,28+,29-/m1/s1
InChIKeyAORDHMMGNXCONG-OQUGKOETSA-N
XLogP6.22
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione with MolForge

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Related Compounds

(1R,11S)-14-(4-fluorophenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849690
(1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19251040
(1R,2R,9R,10S,11S,12S,16R)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250916
(9S)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 78579251
(1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250480
(1R,11S)-14-(4-chlorophenyl)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849331
(8S)-11-(4-methylphenyl)-8-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581242
(1R,2R,9R,10S,11S,12S,16R)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250914
(1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[2-[(2-methylphenyl)methoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19251063
(1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849714
(1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849614
(1R,2R,9R,10S,11S,12S,16R)-14-(4-bromophenyl)-9-[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19250542

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The IUPAC name of (1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19250482) is (1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.
What is the SMILES notation for (1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The canonical SMILES for (1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@H](c3cc([N+](=O)[O-])ccc3OCc3ccccc3C)c3sc(=O)[nH]c3S[C@H]42)cc1.
What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
The InChIKey is AORDHMMGNXCONG-OQUGKOETSA-N. The full InChI is InChI=1S/C34H29N3O6S2/c1-16-7-9-19(10-8-16)36-32(38)27-22-14-23(28(27)33(36)39)29-26(22)25(30-31(44-29)35-34(40)45-30)21-13-20(37(41)42)11-12-24(21)43-15-18-6-4-3-5-17(18)2/h3-13,22-23,25-29H,14-15H2,1-2H3,(H,35,40)/t22-,23-,25+,26+,27+,28+,29-/m1/s1.
What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?
(1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 639.76 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R,10S,11S,12S,16R)-14-(4-methylphenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 19250482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).