N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide

C33H37N3O5 — CID 168806745

IUPACN-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CC3CCOC3O2)C(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c2cccnc2)cc1
InChIInChI=1S/C33H37N3O5/c1-33(2,3)23-10-12-24(13-11-23)36(31(39)27-18-21-14-16-40-32(21)41-27)29(22-8-6-15-34-19-22)30(38)35-28-25-9-5-4-7-20(25)17-26(28)37/h4-13,15,19,21,26-29,32,37H,14,16-18H2,1-3H3,(H,35,38)/t21?,26-,27?,28+,29?,32?/m0/s1
InChIKeyJDCTWIWIQVSVSN-RNWNXTHQSA-N
MW555.68 g/mol
LogP4.38
Rot. Bonds6

About N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide

N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide (PubChem CID 168806745) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide
PubChem CID168806745
Molecular FormulaC33H37N3O5
Molecular Weight555.68 g/mol
Exact Mass555.27
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CC3CCOC3O2)C(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c2cccnc2)cc1
InChIInChI=1S/C33H37N3O5/c1-33(2,3)23-10-12-24(13-11-23)36(31(39)27-18-21-14-16-40-32(21)41-27)29(22-8-6-15-34-19-22)30(38)35-28-25-9-5-4-7-20(25)17-26(28)37/h4-13,15,19,21,26-29,32,37H,14,16-18H2,1-3H3,(H,35,38)/t21?,26-,27?,28+,29?,32?/m0/s1
InChIKeyJDCTWIWIQVSVSN-RNWNXTHQSA-N
XLogP4.38
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide (CID 168806745) is N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CC3CCOC3O2)C(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide?
The InChIKey is JDCTWIWIQVSVSN-RNWNXTHQSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-33(2,3)23-10-12-24(13-11-23)36(31(39)27-18-21-14-16-40-32(21)41-27)29(22-8-6-15-34-19-22)30(38)35-28-25-9-5-4-7-20(25)17-26(28)37/h4-13,15,19,21,26-29,32,37H,14,16-18H2,1-3H3,(H,35,38)/t21?,26-,27?,28+,29?,32?/m0/s1.
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxo-1-pyridin-3-ylethyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-carboxamide is sourced from PubChem (CID 168806745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).