4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid

C33H51N11O4 — CID 129099253

IUPAC4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCN(N)/C=C(\N)CNC(=O)CCC(=O)O)CC4)cc3OC)c12
InChIInChI=1S/C33H51N11O4/c1-3-4-5-11-37-32-31-27(39-33(35)40-32)10-12-43(31)22-25-7-6-24(19-28(25)48-2)21-42-15-13-41(14-16-42)17-18-44(36)23-26(34)20-38-29(45)8-9-30(46)47/h6-7,10,12,19,23H,3-5,8-9,11,13-18,20-22,34,36H2,1-2H3,(H,38,45)(H,46,47)(H3,35,37,39,40)/b26-23-
InChIKeyAWPMOYQUYVWLKR-RWEWTDSWSA-N
MW665.84 g/mol
LogP1.75
Rot. Bonds19

About 4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid

4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid (PubChem CID 129099253) has the molecular formula C33H51N11O4 and a molecular weight of 665.84 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid
PubChem CID129099253
Molecular FormulaC33H51N11O4
Molecular Weight665.84 g/mol
Exact Mass665.41
IUPAC Name4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCN(N)/C=C(\N)CNC(=O)CCC(=O)O)CC4)cc3OC)c12
InChIInChI=1S/C33H51N11O4/c1-3-4-5-11-37-32-31-27(39-33(35)40-32)10-12-43(31)22-25-7-6-24(19-28(25)48-2)21-42-15-13-41(14-16-42)17-18-44(36)23-26(34)20-38-29(45)8-9-30(46)47/h6-7,10,12,19,23H,3-5,8-9,11,13-18,20-22,34,36H2,1-2H3,(H,38,45)(H,46,47)(H3,35,37,39,40)/b26-23-
InChIKeyAWPMOYQUYVWLKR-RWEWTDSWSA-N
XLogP1.75
TPSA206.15 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

6-[[5-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]propylamino]-5-oxopentanoyl]amino]-2-iminohexanoic acid
CID 146942009
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949
(2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid
CID 129073268
(2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid
CID 145302076
1-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethyl]pyrrolidine-2,5-dione;pentane
CID 145302023
1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]-3-methylpyrrolidine-2,5-dione
CID 129103799
N-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[(1-hydroxy-4-oxobutyl)-methylamino]propanamide
CID 155015205
3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethylamino]-4-oxobutanoic acid
CID 129073083
5-[[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 129099320
4-(2-aminoethyldisulfanyl)-1-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-4-methylpentan-1-one
CID 129073209
(2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 129073175
2-(2-amino-2-carboxyethyl)sulfanyl-4-[[1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]triazol-4-yl]methylamino]-4-oxobutanoic acid
CID 129073154

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid (CID 129099253) is 4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCN(N)/C=C(\N)CNC(=O)CCC(=O)O)CC4)cc3OC)c12.
What is the InChIKey of 4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid?
The InChIKey is AWPMOYQUYVWLKR-RWEWTDSWSA-N. The full InChI is InChI=1S/C33H51N11O4/c1-3-4-5-11-37-32-31-27(39-33(35)40-32)10-12-43(31)22-25-7-6-24(19-28(25)48-2)21-42-15-13-41(14-16-42)17-18-44(36)23-26(34)20-38-29(45)8-9-30(46)47/h6-7,10,12,19,23H,3-5,8-9,11,13-18,20-22,34,36H2,1-2H3,(H,38,45)(H,46,47)(H3,35,37,39,40)/b26-23-.
What are the key properties of 4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid?
4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid has a molecular weight of 665.84 g/mol, XLogP of 1.75, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-amino-3-[amino-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethyl]amino]prop-2-enyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 129099253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).