N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C41H61N7O4 — CID 171807539

IUPACN,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESC/N=C(\C)C=C(C)C.CN.Cc1cc(C(CC(=O)O)CN2CCC(CCc3ccc4cc[nH]c4n3)C2)cc(N2CCN(C(=O)CCCC=O)CC2)c1
InChIInChI=1S/C33H43N5O4.C7H13N.CH5N/c1-24-18-27(20-30(19-24)37-13-15-38(16-14-37)31(40)4-2-3-17-39)28(21-32(41)42)23-36-12-10-25(22-36)5-7-29-8-6-26-9-11-34-33(26)35-29;1-6(2)5-7(3)8-4;1-2/h6,8-9,11,17-20,25,28H,2-5,7,10,12-16,21-23H2,1H3,(H,34,35)(H,41,42);5H,1-4H3;2H2,1H3/b;8-7+;
InChIKeyLCCBHGDULZRWKP-BVUSFOFSSA-N
MW715.98 g/mol
LogP6.02
Rot. Bonds14

About N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid

N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 171807539) has the molecular formula C41H61N7O4 and a molecular weight of 715.98 g/mol. Its IUPAC name is N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound NameN,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID171807539
Molecular FormulaC41H61N7O4
Molecular Weight715.98 g/mol
Exact Mass715.48
IUPAC NameN,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESC/N=C(\C)C=C(C)C.CN.Cc1cc(C(CC(=O)O)CN2CCC(CCc3ccc4cc[nH]c4n3)C2)cc(N2CCN(C(=O)CCCC=O)CC2)c1
InChIInChI=1S/C33H43N5O4.C7H13N.CH5N/c1-24-18-27(20-30(19-24)37-13-15-38(16-14-37)31(40)4-2-3-17-39)28(21-32(41)42)23-36-12-10-25(22-36)5-7-29-8-6-26-9-11-34-33(26)35-29;1-6(2)5-7(3)8-4;1-2/h6,8-9,11,17-20,25,28H,2-5,7,10,12-16,21-23H2,1H3,(H,34,35)(H,41,42);5H,1-4H3;2H2,1H3/b;8-7+;
InChIKeyLCCBHGDULZRWKP-BVUSFOFSSA-N
XLogP6.02
TPSA148.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.98
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 178050043
(3S)-3-[3-[4-(5-amino-5-oxopentanoyl)piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 178049647
5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid
CID 178049585
5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine
CID 171807613
(3S)-3-[3-hydrazinyl-5-(4-pentanoylpiperazin-1-yl)phenyl]-4-[(3R)-3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanal;methanol
CID 178049594
(3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 178049934
5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid
CID 171807456
methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate
CID 171807726
3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 178050122
3-[3-[3-(fluoromethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 131985458
(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 134279828
3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 122553814

Frequently Asked Questions

What is the IUPAC name of N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 171807539) is N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid is C/N=C(\C)C=C(C)C.CN.Cc1cc(C(CC(=O)O)CN2CCC(CCc3ccc4cc[nH]c4n3)C2)cc(N2CCN(C(=O)CCCC=O)CC2)c1.
What is the InChIKey of N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is LCCBHGDULZRWKP-BVUSFOFSSA-N. The full InChI is InChI=1S/C33H43N5O4.C7H13N.CH5N/c1-24-18-27(20-30(19-24)37-13-15-38(16-14-37)31(40)4-2-3-17-39)28(21-32(41)42)23-36-12-10-25(22-36)5-7-29-8-6-26-9-11-34-33(26)35-29;1-6(2)5-7(3)8-4;1-2/h6,8-9,11,17-20,25,28H,2-5,7,10,12-16,21-23H2,1H3,(H,34,35)(H,41,42);5H,1-4H3;2H2,1H3/b;8-7+;.
What are the key properties of N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 715.98 g/mol, XLogP of 6.02, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethylpent-3-en-2-imine;methanamine;3-[3-methyl-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 171807539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).