(4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide

C31H38N6O7 — CID 164889916

IUPAC(4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide
SMILESNC(=O)[C@@H]1CCNC(=O)/C=C/C(=O)NC2CCC(CC2)C(=O)N[C@@H](Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1
InChIInChI=1S/C31H38N6O7/c32-29(41)24-13-14-33-26(38)11-12-27(39)35-22-9-7-19(8-10-22)30(42)37-25(17-23-6-3-15-44-23)31(43)34-18-21-5-2-1-4-20(21)16-28(40)36-24/h1-6,11-12,15,19,22,24-25H,7-10,13-14,16-18H2,(H2,32,41)(H,33,38)(H,34,43)(H,35,39)(H,36,40)(H,37,42)/b12-11+/t19?,22?,24-,25-/m0/s1
InChIKeyYOUWPNSDTUJXRT-KUQIKCBESA-N
MW606.68 g/mol
LogP-0.11
Rot. Bonds3

About (4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide

(4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide (PubChem CID 164889916) has the molecular formula C31H38N6O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is (4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide.

Molecular Properties

Compound Name(4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide
PubChem CID164889916
Molecular FormulaC31H38N6O7
Molecular Weight606.68 g/mol
Exact Mass606.28
IUPAC Name(4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide
SMILESNC(=O)[C@@H]1CCNC(=O)/C=C/C(=O)NC2CCC(CC2)C(=O)N[C@@H](Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1
InChIInChI=1S/C31H38N6O7/c32-29(41)24-13-14-33-26(38)11-12-27(39)35-22-9-7-19(8-10-22)30(42)37-25(17-23-6-3-15-44-23)31(43)34-18-21-5-2-1-4-20(21)16-28(40)36-24/h1-6,11-12,15,19,22,24-25H,7-10,13-14,16-18H2,(H2,32,41)(H,33,38)(H,34,43)(H,35,39)(H,36,40)(H,37,42)/b12-11+/t19?,22?,24-,25-/m0/s1
InChIKeyYOUWPNSDTUJXRT-KUQIKCBESA-N
XLogP-0.11
TPSA201.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 5-0.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide with MolForge

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Related Compounds

(2S)-2-[[2-(furan-2-yl)acetyl]amino]-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)propanamide
CID 44344923
[(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 24861285
2-[[[(2S)-2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
CID 155550260
2-[(R)-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
CID 168283694
2-[(R)-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
CID 168284013
N-(1-Benzyl-2-oxo-ethyl)-2-phenoxymethyl-benzamide
CID 21190806
(2R)-N-tert-butyl-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(furan-3-yl)acetamide
CID 44456072
benzyl N-[(2S)-1-[[(2S)-3-(furan-2-yl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 162685316
Hydroxylethylamine scaffold 64
CID 6539329
4-(1,3-dioxoisoindol-2-yl)-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
CID 1164668
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-furylmethyl)-3-phenylpropanamide
CID 2787068
3-acetamido-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-phenylpropanamide
CID 2999792

Frequently Asked Questions

What is the IUPAC name of (4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide?
The IUPAC name of (4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide (CID 164889916) is (4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide.
What is the SMILES notation for (4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide?
The canonical SMILES for (4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide is NC(=O)[C@@H]1CCNC(=O)/C=C/C(=O)NC2CCC(CC2)C(=O)N[C@@H](Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1.
What is the InChIKey of (4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide?
The InChIKey is YOUWPNSDTUJXRT-KUQIKCBESA-N. The full InChI is InChI=1S/C31H38N6O7/c32-29(41)24-13-14-33-26(38)11-12-27(39)35-22-9-7-19(8-10-22)30(42)37-25(17-23-6-3-15-44-23)31(43)34-18-21-5-2-1-4-20(21)16-28(40)36-24/h1-6,11-12,15,19,22,24-25H,7-10,13-14,16-18H2,(H2,32,41)(H,33,38)(H,34,43)(H,35,39)(H,36,40)(H,37,42)/b12-11+/t19?,22?,24-,25-/m0/s1.
What are the key properties of (4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide?
(4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide has a molecular weight of 606.68 g/mol, XLogP of -0.11, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,17S,22E)-4-(furan-2-ylmethyl)-2,5,15,21,24-pentaoxo-3,6,16,20,25-pentazatricyclo[24.2.2.08,13]triaconta-8,10,12,22-tetraene-17-carboxamide is sourced from PubChem (CID 164889916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).