2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide

C29H42N4O4 — CID 140563723

IUPAC2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@H](C(C)(C)C)[C@H]4OCC(=O)[C@H]43)C3CCCC3)c2)CC1
InChIInChI=1S/C29H42N4O4/c1-29(2,3)22-16-33(25-23(34)17-37-26(22)25)28(36)24(18-7-5-6-8-18)21-15-19(9-10-20(21)27(30)35)32-13-11-31(4)12-14-32/h9-10,15,18,22,24-26H,5-8,11-14,16-17H2,1-4H3,(H2,30,35)/t22-,24-,25+,26+/m0/s1
InChIKeyOLGXWUFEIJKYFM-ADXHGGABSA-N
MW510.68 g/mol
LogP2.65
Rot. Bonds5

About 2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide

2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 140563723) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is 2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID140563723
Molecular FormulaC29H42N4O4
Molecular Weight510.68 g/mol
Exact Mass510.32
IUPAC Name2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@H](C(C)(C)C)[C@H]4OCC(=O)[C@H]43)C3CCCC3)c2)CC1
InChIInChI=1S/C29H42N4O4/c1-29(2,3)22-16-33(25-23(34)17-37-26(22)25)28(36)24(18-7-5-6-8-18)21-15-19(9-10-20(21)27(30)35)32-13-11-31(4)12-14-32/h9-10,15,18,22,24-26H,5-8,11-14,16-17H2,1-4H3,(H2,30,35)/t22-,24-,25+,26+/m0/s1
InChIKeyOLGXWUFEIJKYFM-ADXHGGABSA-N
XLogP2.65
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide (CID 140563723) is 2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@H](C(C)(C)C)[C@H]4OCC(=O)[C@H]43)C3CCCC3)c2)CC1.
What is the InChIKey of 2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is OLGXWUFEIJKYFM-ADXHGGABSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-29(2,3)22-16-33(25-23(34)17-37-26(22)25)28(36)24(18-7-5-6-8-18)21-15-19(9-10-20(21)27(30)35)32-13-11-31(4)12-14-32/h9-10,15,18,22,24-26H,5-8,11-14,16-17H2,1-4H3,(H2,30,35)/t22-,24-,25+,26+/m0/s1.
What are the key properties of 2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide?
2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 510.68 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 140563723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).