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

C30H46N4O4 — CID 140563724

IUPAC2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
SMILESCCN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@@H](C(C)(C)C)[C@H]4OCC(=O)[C@H]43)C(C)(C)CC)c2)CC1
InChIInChI=1S/C30H46N4O4/c1-8-30(6,7)24(28(37)34-17-22(29(3,4)5)26-25(34)23(35)18-38-26)21-16-19(10-11-20(21)27(31)36)33-14-12-32(9-2)13-15-33/h10-11,16,22,24-26H,8-9,12-15,17-18H2,1-7H3,(H2,31,36)/t22-,24+,25-,26-/m1/s1
InChIKeyQVVCZLCZCDUVLV-BIGMCNFVSA-N
MW526.72 g/mol
LogP3.29
Rot. Bonds7

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

2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (PubChem CID 140563724) has the molecular formula C30H46N4O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is 2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
PubChem CID140563724
Molecular FormulaC30H46N4O4
Molecular Weight526.72 g/mol
Exact Mass526.35
IUPAC Name2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
SMILESCCN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@@H](C(C)(C)C)[C@H]4OCC(=O)[C@H]43)C(C)(C)CC)c2)CC1
InChIInChI=1S/C30H46N4O4/c1-8-30(6,7)24(28(37)34-17-22(29(3,4)5)26-25(34)23(35)18-38-26)21-16-19(10-11-20(21)27(31)36)33-14-12-32(9-2)13-15-33/h10-11,16,22,24-26H,8-9,12-15,17-18H2,1-7H3,(H2,31,36)/t22-,24+,25-,26-/m1/s1
InChIKeyQVVCZLCZCDUVLV-BIGMCNFVSA-N
XLogP3.29
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
The IUPAC name of 2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (CID 140563724) is 2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide is CCN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@@H](C(C)(C)C)[C@H]4OCC(=O)[C@H]43)C(C)(C)CC)c2)CC1.
What is the InChIKey of 2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
The InChIKey is QVVCZLCZCDUVLV-BIGMCNFVSA-N. The full InChI is InChI=1S/C30H46N4O4/c1-8-30(6,7)24(28(37)34-17-22(29(3,4)5)26-25(34)23(35)18-38-26)21-16-19(10-11-20(21)27(31)36)33-14-12-32(9-2)13-15-33/h10-11,16,22,24-26H,8-9,12-15,17-18H2,1-7H3,(H2,31,36)/t22-,24+,25-,26-/m1/s1.
What are the key properties of 2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide has a molecular weight of 526.72 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(3aS,6R,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 140563724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).