N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide

C28H42N4O4 — CID 67049160

IUPACN-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(N2CCN(CC)CC2)cc1)C(=O)N1C[C@H](C(C)C)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C28H42N4O4/c1-6-19(5)24(28(35)32-16-22(18(3)4)26-25(32)23(33)17-36-26)29-27(34)20-8-10-21(11-9-20)31-14-12-30(7-2)13-15-31/h8-11,18-19,22,24-26H,6-7,12-17H2,1-5H3,(H,29,34)/t19-,22+,24-,25+,26+/m0/s1
InChIKeyDMLIZCWPEVIRBV-MEMUHWLVSA-N
MW498.67 g/mol
LogP2.42
Rot. Bonds8

About N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide

N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (PubChem CID 67049160) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
PubChem CID67049160
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC NameN-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(N2CCN(CC)CC2)cc1)C(=O)N1C[C@H](C(C)C)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C28H42N4O4/c1-6-19(5)24(28(35)32-16-22(18(3)4)26-25(32)23(33)17-36-26)29-27(34)20-8-10-21(11-9-20)31-14-12-30(7-2)13-15-31/h8-11,18-19,22,24-26H,6-7,12-17H2,1-5H3,(H,29,34)/t19-,22+,24-,25+,26+/m0/s1
InChIKeyDMLIZCWPEVIRBV-MEMUHWLVSA-N
XLogP2.42
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide with MolForge

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Related Compounds

N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 68514489
N-[1-[(3aS,6R,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 67048814
N-[(2S,3S)-1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67048875
N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 68507205
N-[(2S)-1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 67048912
N-[(2S)-1-[(3aS,6R,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 67048712
N-[(2S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 67048678
N-[(2S,3S)-1-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-2-(4-ethylpiperazin-1-yl)benzamide
CID 154486473
N-[1-[(3aS,6R,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67048923
N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 68511763
N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 68510259
N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 68510687

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (CID 67049160) is N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide is CC[C@H](C)[C@H](NC(=O)c1ccc(N2CCN(CC)CC2)cc1)C(=O)N1C[C@H](C(C)C)[C@H]2OCC(=O)[C@H]21.
What is the InChIKey of N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
The InChIKey is DMLIZCWPEVIRBV-MEMUHWLVSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-6-19(5)24(28(35)32-16-22(18(3)4)26-25(32)23(33)17-36-26)29-27(34)20-8-10-21(11-9-20)31-14-12-30(7-2)13-15-31/h8-11,18-19,22,24-26H,6-7,12-17H2,1-5H3,(H,29,34)/t19-,22+,24-,25+,26+/m0/s1.
What are the key properties of N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide has a molecular weight of 498.67 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67049160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).