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

C27H41N5O4 — CID 68514637

IUPACN-[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
SMILESCCCN1CCN(c2ccc(C(=O)NC(C(=O)N3C[C@H](NC)[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1
InChIInChI=1S/C27H41N5O4/c1-6-11-30-12-14-31(15-13-30)19-9-7-18(8-10-19)25(34)29-24(27(2,3)4)26(35)32-16-20(28-5)23-22(32)21(33)17-36-23/h7-10,20,22-24,28H,6,11-17H2,1-5H3,(H,29,34)/t20-,22+,23+,24?/m0/s1
InChIKeyVJUUTCJNMYEESA-VXMSGLDVSA-N
MW499.66 g/mol
LogP1.13
Rot. Bonds7

About 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

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 (PubChem CID 68514637) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID68514637
Molecular FormulaC27H41N5O4
Molecular Weight499.66 g/mol
Exact Mass499.32
IUPAC NameN-[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
SMILESCCCN1CCN(c2ccc(C(=O)NC(C(=O)N3C[C@H](NC)[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1
InChIInChI=1S/C27H41N5O4/c1-6-11-30-12-14-31(15-13-30)19-9-7-18(8-10-19)25(34)29-24(27(2,3)4)26(35)32-16-20(28-5)23-22(32)21(33)17-36-23/h7-10,20,22-24,28H,6,11-17H2,1-5H3,(H,29,34)/t20-,22+,23+,24?/m0/s1
InChIKeyVJUUTCJNMYEESA-VXMSGLDVSA-N
XLogP1.13
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[(1S)-2-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
CID 68510183
N-[(2S)-1-[(3aS,6S,6aS)-6-azido-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 141331389
N-[(2S)-1-[(3aS,6S,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]-4-(4-propylpiperazin-1-yl)benzamide
CID 67048678
N-[(2S)-1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 25003330
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-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 68510814
N-[(2S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 68510687
N-[1-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67048371
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
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,6aS)-6-azido-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 141331285
N-[(2S)-1-[(3aS,6R,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-methylpiperazin-1-yl)benzamide;methane;sulfane
CID 161175544
N-[1-[(3aS,6S,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 67048506

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1CCN(c2ccc(C(=O)NC(C(=O)N3C[C@H](NC)[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is VJUUTCJNMYEESA-VXMSGLDVSA-N. The full InChI is InChI=1S/C27H41N5O4/c1-6-11-30-12-14-31(15-13-30)19-9-7-18(8-10-19)25(34)29-24(27(2,3)4)26(35)32-16-20(28-5)23-22(32)21(33)17-36-23/h7-10,20,22-24,28H,6,11-17H2,1-5H3,(H,29,34)/t20-,22+,23+,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 499.66 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68514637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).