N-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide

C29H44N4O4 — CID 154486475

IUPACN-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide
SMILESCCN1CCN(c2ccccc2C(=O)N[C@H](C(=O)N2C[C@@H](C(C)C)[C@H]3OCC(=O)[C@H]32)C(C)(C)CC)CC1
InChIInChI=1S/C29H44N4O4/c1-7-29(5,6)26(28(36)33-17-21(19(3)4)25-24(33)23(34)18-37-25)30-27(35)20-11-9-10-12-22(20)32-15-13-31(8-2)14-16-32/h9-12,19,21,24-26H,7-8,13-18H2,1-6H3,(H,30,35)/t21-,24+,25+,26+/m0/s1
InChIKeyYYLQEJHPTFOHFT-XJXBIZEQSA-N
MW512.70 g/mol
LogP2.81
Rot. Bonds8

About N-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide

N-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide (PubChem CID 154486475) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is N-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide
PubChem CID154486475
Molecular FormulaC29H44N4O4
Molecular Weight512.70 g/mol
Exact Mass512.34
IUPAC NameN-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide
SMILESCCN1CCN(c2ccccc2C(=O)N[C@H](C(=O)N2C[C@@H](C(C)C)[C@H]3OCC(=O)[C@H]32)C(C)(C)CC)CC1
InChIInChI=1S/C29H44N4O4/c1-7-29(5,6)26(28(36)33-17-21(19(3)4)25-24(33)23(34)18-37-25)30-27(35)20-11-9-10-12-22(20)32-15-13-31(8-2)14-16-32/h9-12,19,21,24-26H,7-8,13-18H2,1-6H3,(H,30,35)/t21-,24+,25+,26+/m0/s1
InChIKeyYYLQEJHPTFOHFT-XJXBIZEQSA-N
XLogP2.81
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide (CID 154486475) is N-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide is CCN1CCN(c2ccccc2C(=O)N[C@H](C(=O)N2C[C@@H](C(C)C)[C@H]3OCC(=O)[C@H]32)C(C)(C)CC)CC1.
What is the InChIKey of N-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide?
The InChIKey is YYLQEJHPTFOHFT-XJXBIZEQSA-N. The full InChI is InChI=1S/C29H44N4O4/c1-7-29(5,6)26(28(36)33-17-21(19(3)4)25-24(33)23(34)18-37-25)30-27(35)20-11-9-10-12-22(20)32-15-13-31(8-2)14-16-32/h9-12,19,21,24-26H,7-8,13-18H2,1-6H3,(H,30,35)/t21-,24+,25+,26+/m0/s1.
What are the key properties of N-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide?
N-[(2S)-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]-2-(4-ethylpiperazin-1-yl)benzamide has a molecular weight of 512.70 g/mol, XLogP of 2.81, 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)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-2-(4-ethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 154486475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).