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

C27H38N4O5 — CID 25007631

IUPACN-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
SMILESCO[C@@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)c2ccc(N3CCN(C4CC4)CC3)cc2)[C@@H]2C(=O)CO[C@@H]21
InChIInChI=1S/C27H38N4O5/c1-17(2)14-21(27(34)31-15-23(35-3)25-24(31)22(32)16-36-25)28-26(33)18-4-6-19(7-5-18)29-10-12-30(13-11-29)20-8-9-20/h4-7,17,20-21,23-25H,8-16H2,1-3H3,(H,28,33)/t21-,23+,24+,25+/m0/s1
InChIKeyOAOHVEVEAHJKSD-KVZCNWPJSA-N
MW498.62 g/mol
LogP1.31
Rot. Bonds8

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

N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide (PubChem CID 25007631) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
PubChem CID25007631
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC NameN-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
SMILESCO[C@@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)c2ccc(N3CCN(C4CC4)CC3)cc2)[C@@H]2C(=O)CO[C@@H]21
InChIInChI=1S/C27H38N4O5/c1-17(2)14-21(27(34)31-15-23(35-3)25-24(31)22(32)16-36-25)28-26(33)18-4-6-19(7-5-18)29-10-12-30(13-11-29)20-8-9-20/h4-7,17,20-21,23-25H,8-16H2,1-3H3,(H,28,33)/t21-,23+,24+,25+/m0/s1
InChIKeyOAOHVEVEAHJKSD-KVZCNWPJSA-N
XLogP1.31
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

4-(4-cyclopropylpiperazin-1-yl)-N-[(2S)-1-(6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]benzamide
CID 70893607
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,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
CID 68508682
N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 68512143
N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
CID 68512249
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 24759822
N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
CID 68514677
N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 68512385
N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 68507867
N-[(2S)-1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 67048663
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-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 25006131

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide (CID 25007631) is N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide is CO[C@@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)c2ccc(N3CCN(C4CC4)CC3)cc2)[C@@H]2C(=O)CO[C@@H]21.
What is the InChIKey of N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?
The InChIKey is OAOHVEVEAHJKSD-KVZCNWPJSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-17(2)14-21(27(34)31-15-23(35-3)25-24(31)22(32)16-36-25)28-26(33)18-4-6-19(7-5-18)29-10-12-30(13-11-29)20-8-9-20/h4-7,17,20-21,23-25H,8-16H2,1-3H3,(H,28,33)/t21-,23+,24+,25+/m0/s1.
What are the key properties of N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?
N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide has a molecular weight of 498.62 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25007631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).