2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate

C36H44N11O8S2- — CID 20759475

IUPAC2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate
SMILESCc1nc(N)nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NC(CCCCNC(=O)OCCNCCSSc4ccccn4)C(=O)O)C(=O)[O-])cc3)nc12
InChIInChI=1S/C36H45N11O8S2/c1-22-30-31(47-35(37)43-22)42-21-25(44-30)20-41-24-10-8-23(9-11-24)32(49)46-27(34(52)53)12-13-28(48)45-26(33(50)51)6-2-4-15-40-36(54)55-18-16-38-17-19-56-57-29-7-3-5-14-39-29/h3,5,7-11,14,21,26-27,38,41H,2,4,6,12-13,15-20H2,1H3,(H,40,54)(H,45,48)(H,46,49)(H,50,51)(H,52,53)(H2,37,42,43,47)/p-1
InChIKeyYIGVJBSOVDQJPT-UHFFFAOYSA-M
MW822.95 g/mol
LogP1.44
Rot. Bonds24

About 2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate

2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate (PubChem CID 20759475) has the molecular formula C36H44N11O8S2- and a molecular weight of 822.95 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate
PubChem CID20759475
Molecular FormulaC36H44N11O8S2-
Molecular Weight822.95 g/mol
Exact Mass822.28
IUPAC Name2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate
SMILESCc1nc(N)nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NC(CCCCNC(=O)OCCNCCSSc4ccccn4)C(=O)O)C(=O)[O-])cc3)nc12
InChIInChI=1S/C36H45N11O8S2/c1-22-30-31(47-35(37)43-22)42-21-25(44-30)20-41-24-10-8-23(9-11-24)32(49)46-27(34(52)53)12-13-28(48)45-26(33(50)51)6-2-4-15-40-36(54)55-18-16-38-17-19-56-57-29-7-3-5-14-39-29/h3,5,7-11,14,21,26-27,38,41H,2,4,6,12-13,15-20H2,1H3,(H,40,54)(H,45,48)(H,46,49)(H,50,51)(H,52,53)(H2,37,42,43,47)/p-1
InChIKeyYIGVJBSOVDQJPT-UHFFFAOYSA-M
XLogP1.44
TPSA288.49 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.95
LogP ≤ 51.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate 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

2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]hexanoic acid
CID 135627045
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethoxy]pentanoic acid
CID 91379212
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
(2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 27950350
(2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 155020993
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 167023354
(2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741188
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
CID 135991535
2-[[2-[[2-[[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[(4-fluorobenzoyl)amino]hexanoic acid
CID 135992931
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate?
The IUPAC name of 2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate (CID 20759475) is 2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate.
What is the SMILES notation for 2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate?
The canonical SMILES for 2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate is Cc1nc(N)nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NC(CCCCNC(=O)OCCNCCSSc4ccccn4)C(=O)O)C(=O)[O-])cc3)nc12.
What is the InChIKey of 2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate?
The InChIKey is YIGVJBSOVDQJPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H45N11O8S2/c1-22-30-31(47-35(37)43-22)42-21-25(44-30)20-41-24-10-8-23(9-11-24)32(49)46-27(34(52)53)12-13-28(48)45-26(33(50)51)6-2-4-15-40-36(54)55-18-16-38-17-19-56-57-29-7-3-5-14-39-29/h3,5,7-11,14,21,26-27,38,41H,2,4,6,12-13,15-20H2,1H3,(H,40,54)(H,45,48)(H,46,49)(H,50,51)(H,52,53)(H2,37,42,43,47)/p-1.
What are the key properties of 2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate?
2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate has a molecular weight of 822.95 g/mol, XLogP of 1.44, 24 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-methylpteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-carboxy-5-[2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxycarbonylamino]pentyl]amino]-5-oxopentanoate is sourced from PubChem (CID 20759475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).