4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid

C37H33N3O7 — CID 137092879

IUPAC4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid
SMILESCC1=CC(C)(C)Nc2cc3c(cc21)C(c1cc(C(=O)On2c(O)ccc2O)ccc1C(=O)O)=c1cc2c(cc1O3)=NC(C)(C)C=C2C
InChIInChI=1S/C37H33N3O7/c1-18-16-36(3,4)38-27-14-29-25(12-22(18)27)33(26-13-23-19(2)17-37(5,6)39-28(23)15-30(26)46-29)24-11-20(7-8-21(24)34(43)44)35(45)47-40-31(41)9-10-32(40)42/h7-17,38,41-42H,1-6H3,(H,43,44)
InChIKeyPYQHULTYTMZZQR-UHFFFAOYSA-N
MW631.69 g/mol
LogP5.64
Rot. Bonds4

About 4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid

4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid (PubChem CID 137092879) has the molecular formula C37H33N3O7 and a molecular weight of 631.69 g/mol. Its IUPAC name is 4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid
PubChem CID137092879
Molecular FormulaC37H33N3O7
Molecular Weight631.69 g/mol
Exact Mass631.23
IUPAC Name4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid
SMILESCC1=CC(C)(C)Nc2cc3c(cc21)C(c1cc(C(=O)On2c(O)ccc2O)ccc1C(=O)O)=c1cc2c(cc1O3)=NC(C)(C)C=C2C
InChIInChI=1S/C37H33N3O7/c1-18-16-36(3,4)38-27-14-29-25(12-22(18)27)33(26-13-23-19(2)17-37(5,6)39-28(23)15-30(26)46-29)24-11-20(7-8-21(24)34(43)44)35(45)47-40-31(41)9-10-32(40)42/h7-17,38,41-42H,1-6H3,(H,43,44)
InChIKeyPYQHULTYTMZZQR-UHFFFAOYSA-N
XLogP5.64
TPSA142.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid with MolForge

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Related Compounds

5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
CID 25164099
4-ethyl-2-[7,7,9,19,19-pentamethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-13-yl]benzoic acid
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5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
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CID 90751476
4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
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(2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate
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[13-(2-carboxyphenyl)-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide
CID 172937005
(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate
CID 90708966
4,5-dichloro-2-(6,20-diethyl-7,7,17,19,19-pentamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid
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7-[(dimethylamino)methyl]-2,2,4-trimethyl-1H-quinolin-6-ol
CID 2835209
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CID 118523241
2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid chloride
CID 71722921

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid?
The IUPAC name of 4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid (CID 137092879) is 4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid.
What is the SMILES notation for 4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid?
The canonical SMILES for 4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid is CC1=CC(C)(C)Nc2cc3c(cc21)C(c1cc(C(=O)On2c(O)ccc2O)ccc1C(=O)O)=c1cc2c(cc1O3)=NC(C)(C)C=C2C.
What is the InChIKey of 4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid?
The InChIKey is PYQHULTYTMZZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O7/c1-18-16-36(3,4)38-27-14-29-25(12-22(18)27)33(26-13-23-19(2)17-37(5,6)39-28(23)15-30(26)46-29)24-11-20(7-8-21(24)34(43)44)35(45)47-40-31(41)9-10-32(40)42/h7-17,38,41-42H,1-6H3,(H,43,44).
What are the key properties of 4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid?
4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid has a molecular weight of 631.69 g/mol, XLogP of 5.64, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid is sourced from PubChem (CID 137092879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).