N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide

C26H39N5O4 — CID 68507205

IUPACN-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(N2CCN(C(C)C)CC2)cc1)C(=O)N1C[C@@H](N)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C26H39N5O4/c1-5-17(4)22(26(34)31-14-20(27)24-23(31)21(32)15-35-24)28-25(33)18-6-8-19(9-7-18)30-12-10-29(11-13-30)16(2)3/h6-9,16-17,20,22-24H,5,10-15,27H2,1-4H3,(H,28,33)/t17-,20+,22-,23+,24+/m0/s1
InChIKeyNBVGORBYMDDXAR-XGIZUTQYSA-N
MW485.63 g/mol
LogP0.87
Rot. Bonds7

About N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide

N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (PubChem CID 68507205) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
PubChem CID68507205
Molecular FormulaC26H39N5O4
Molecular Weight485.63 g/mol
Exact Mass485.30
IUPAC NameN-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(N2CCN(C(C)C)CC2)cc1)C(=O)N1C[C@@H](N)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C26H39N5O4/c1-5-17(4)22(26(34)31-14-20(27)24-23(31)21(32)15-35-24)28-25(33)18-6-8-19(9-7-18)30-12-10-29(11-13-30)16(2)3/h6-9,16-17,20,22-24H,5,10-15,27H2,1-4H3,(H,28,33)/t17-,20+,22-,23+,24+/m0/s1
InChIKeyNBVGORBYMDDXAR-XGIZUTQYSA-N
XLogP0.87
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(2S,3S)-1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67048875
N-[(2S,3S)-1-[(3aS,6S,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 67049160
N-[(2S,3S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 68514489
N-[(2S,3S)-1-[(3aS,6S,6aS)-6-ethoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 68510084
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-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 68512385
N-[(2S,3R)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 59343385
N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 68511510
N-[(1S)-2-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
CID 68510644
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 68705479
N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 68512652
N-[(2S,3S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
CID 68508044

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (CID 68507205) is N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide is CC[C@H](C)[C@H](NC(=O)c1ccc(N2CCN(C(C)C)CC2)cc1)C(=O)N1C[C@@H](N)[C@H]2OCC(=O)[C@H]21.
What is the InChIKey of N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?
The InChIKey is NBVGORBYMDDXAR-XGIZUTQYSA-N. The full InChI is InChI=1S/C26H39N5O4/c1-5-17(4)22(26(34)31-14-20(27)24-23(31)21(32)15-35-24)28-25(33)18-6-8-19(9-7-18)30-12-10-29(11-13-30)16(2)3/h6-9,16-17,20,22-24H,5,10-15,27H2,1-4H3,(H,28,33)/t17-,20+,22-,23+,24+/m0/s1.
What are the key properties of N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?
N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide has a molecular weight of 485.63 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68507205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).