N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide

C30H44N4O4 — CID 67048846

IUPACN-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
SMILESCCCN1CCN(c2ccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N3C[C@@H](C4CC4)[C@H]4OCC(=O)[C@H]43)cc2)CC1
InChIInChI=1S/C30H44N4O4/c1-5-12-32-13-15-33(16-14-32)22-10-8-21(9-11-22)28(36)31-24(17-30(2,3)4)29(37)34-18-23(20-6-7-20)27-26(34)25(35)19-38-27/h8-11,20,23-24,26-27H,5-7,12-19H2,1-4H3,(H,31,36)/t23-,24-,26+,27+/m0/s1
InChIKeyINYTURPHFOOTLI-ADUOGZPQSA-N
MW524.71 g/mol
LogP2.96
Rot. Bonds8

About N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide

N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide (PubChem CID 67048846) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
PubChem CID67048846
Molecular FormulaC30H44N4O4
Molecular Weight524.71 g/mol
Exact Mass524.34
IUPAC NameN-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
SMILESCCCN1CCN(c2ccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N3C[C@@H](C4CC4)[C@H]4OCC(=O)[C@H]43)cc2)CC1
InChIInChI=1S/C30H44N4O4/c1-5-12-32-13-15-33(16-14-32)22-10-8-21(9-11-22)28(36)31-24(17-30(2,3)4)29(37)34-18-23(20-6-7-20)27-26(34)25(35)19-38-27/h8-11,20,23-24,26-27H,5-7,12-19H2,1-4H3,(H,31,36)/t23-,24-,26+,27+/m0/s1
InChIKeyINYTURPHFOOTLI-ADUOGZPQSA-N
XLogP2.96
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide with MolForge

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Related Compounds

N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67048716
N-[1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 67049789
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-[1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
CID 68510530
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-[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)-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-[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,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
N-[1-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 68514637
N-[1-(6-ethynyl-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 87482283
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide (CID 67048846) is N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide is CCCN1CCN(c2ccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N3C[C@@H](C4CC4)[C@H]4OCC(=O)[C@H]43)cc2)CC1.
What is the InChIKey of N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide?
The InChIKey is INYTURPHFOOTLI-ADUOGZPQSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-5-12-32-13-15-33(16-14-32)22-10-8-21(9-11-22)28(36)31-24(17-30(2,3)4)29(37)34-18-23(20-6-7-20)27-26(34)25(35)19-38-27/h8-11,20,23-24,26-27H,5-7,12-19H2,1-4H3,(H,31,36)/t23-,24-,26+,27+/m0/s1.
What are the key properties of N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide?
N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide has a molecular weight of 524.71 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67048846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).