5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide

C32H36N6O8 — CID 157019892

IUPAC5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide
SMILESCC(C)[C@@H]1NC(=O)c2cc(-c3ccc(C(=O)Nc4cccnc4)o3)ccc2OCCNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](C)NC1=O
InChIInChI=1S/C32H36N6O8/c1-17(2)27-31(43)35-18(3)32(44)38-16-21(39)14-23(38)29(41)34-11-12-45-25-7-6-19(13-22(25)28(40)37-27)24-8-9-26(46-24)30(42)36-20-5-4-10-33-15-20/h4-10,13,15,17-18,21,23,27,39H,11-12,14,16H2,1-3H3,(H,34,41)(H,35,43)(H,36,42)(H,37,40)/t18-,21+,23+,27+/m1/s1
InChIKeyNMMBXFXKYCCBTH-IHOQNPOQSA-N
MW632.67 g/mol
LogP1.32
Rot. Bonds4

About 5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide

5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide (PubChem CID 157019892) has the molecular formula C32H36N6O8 and a molecular weight of 632.67 g/mol. Its IUPAC name is 5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide
PubChem CID157019892
Molecular FormulaC32H36N6O8
Molecular Weight632.67 g/mol
Exact Mass632.26
IUPAC Name5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide
SMILESCC(C)[C@@H]1NC(=O)c2cc(-c3ccc(C(=O)Nc4cccnc4)o3)ccc2OCCNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](C)NC1=O
InChIInChI=1S/C32H36N6O8/c1-17(2)27-31(43)35-18(3)32(44)38-16-21(39)14-23(38)29(41)34-11-12-45-25-7-6-19(13-22(25)28(40)37-27)24-8-9-26(46-24)30(42)36-20-5-4-10-33-15-20/h4-10,13,15,17-18,21,23,27,39H,11-12,14,16H2,1-3H3,(H,34,41)(H,35,43)(H,36,42)(H,37,40)/t18-,21+,23+,27+/m1/s1
InChIKeyNMMBXFXKYCCBTH-IHOQNPOQSA-N
XLogP1.32
TPSA192.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.67
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide with MolForge

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Related Compounds

(7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone
CID 157014214
5-(4-chlorophenyl)-N-pyridin-3-ylfuran-2-carboxamide
CID 780278
N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 135114340
5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-pyridin-3-ylfuran-2-carboxamide
CID 39819416
2-methyl-1,3-dioxo-N-pyridin-3-ylisoindole-5-carboxamide
CID 973223
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 2526301
(7R,14S)-N-(3-methoxypropyl)-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
CID 133077365
5-(4-chlorophenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)furan-2-carboxamide
CID 1227268
4-(3-methylpiperidin-1-yl)-N-pyridin-3-ylbenzamide
CID 142678923
N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-3,3-dimethylbutanamide
CID 135104082
1-(1-cyclopropylethyl)-1-methyl-3-pyridin-3-ylurea
CID 24657988
(4S,11S,14R,17S)-17-methyl-2,6,12,15-tetraoxo-14-propan-2-yl-N-(2-pyrazin-2-ylethyl)-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133076073

Frequently Asked Questions

What is the IUPAC name of 5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide?
The IUPAC name of 5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide (CID 157019892) is 5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide.
What is the SMILES notation for 5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide?
The canonical SMILES for 5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide is CC(C)[C@@H]1NC(=O)c2cc(-c3ccc(C(=O)Nc4cccnc4)o3)ccc2OCCNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](C)NC1=O.
What is the InChIKey of 5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide?
The InChIKey is NMMBXFXKYCCBTH-IHOQNPOQSA-N. The full InChI is InChI=1S/C32H36N6O8/c1-17(2)27-31(43)35-18(3)32(44)38-16-21(39)14-23(38)29(41)34-11-12-45-25-7-6-19(13-22(25)28(40)37-27)24-8-9-26(46-24)30(42)36-20-5-4-10-33-15-20/h4-10,13,15,17-18,21,23,27,39H,11-12,14,16H2,1-3H3,(H,34,41)(H,35,43)(H,36,42)(H,37,40)/t18-,21+,23+,27+/m1/s1.
What are the key properties of 5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide?
5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide has a molecular weight of 632.67 g/mol, XLogP of 1.32, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7S,9S,13R,16S)-9-hydroxy-13-methyl-6,12,15,18-tetraoxo-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-trien-21-yl]-N-pyridin-3-ylfuran-2-carboxamide is sourced from PubChem (CID 157019892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).