5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid

C41H57N9O14S3 — CID 137169908

IUPAC5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid
SMILESCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC=O)C(=O)NC(C(=O)O)C(C)(C)SSCCOC(=O)CCC(NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O
InChIInChI=1S/C41H57N9O14S3/c1-4-7-25(46-35(57)26(12-15-29(52)53)45-34(56)24(42)10-6-17-51)36(58)48-31(39(62)63)41(2,3)67-65-19-18-64-30(54)16-13-27(38(60)61)47-37(59)28-14-11-22(66-28)9-5-8-21-20-23-32(44-21)49-40(43)50-33(23)55/h11,14,17,20,24-27,31H,4-10,12-13,15-16,18-19,42H2,1-3H3,(H,45,56)(H,46,57)(H,47,59)(H,48,58)(H,52,53)(H,60,61)(H,62,63)(H4,43,44,49,50,55)
InChIKeyZIUPDJOFVVOHFX-UHFFFAOYSA-N
MW996.16 g/mol
LogP1.25
Rot. Bonds31

About 5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid

5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid (PubChem CID 137169908) has the molecular formula C41H57N9O14S3 and a molecular weight of 996.16 g/mol. Its IUPAC name is 5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid
PubChem CID137169908
Molecular FormulaC41H57N9O14S3
Molecular Weight996.16 g/mol
Exact Mass995.32
IUPAC Name5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid
SMILESCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC=O)C(=O)NC(C(=O)O)C(C)(C)SSCCOC(=O)CCC(NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O
InChIInChI=1S/C41H57N9O14S3/c1-4-7-25(46-35(57)26(12-15-29(52)53)45-34(56)24(42)10-6-17-51)36(58)48-31(39(62)63)41(2,3)67-65-19-18-64-30(54)16-13-27(38(60)61)47-37(59)28-14-11-22(66-28)9-5-8-21-20-23-32(44-21)49-40(43)50-33(23)55/h11,14,17,20,24-27,31H,4-10,12-13,15-16,18-19,42H2,1-3H3,(H,45,56)(H,46,57)(H,47,59)(H,48,58)(H,52,53)(H,60,61)(H,62,63)(H4,43,44,49,50,55)
InChIKeyZIUPDJOFVVOHFX-UHFFFAOYSA-N
XLogP1.25
TPSA385.25 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.16
LogP ≤ 51.25
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid (CID 137169908) is 5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid is CCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC=O)C(=O)NC(C(=O)O)C(C)(C)SSCCOC(=O)CCC(NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O.
What is the InChIKey of 5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid?
The InChIKey is ZIUPDJOFVVOHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N9O14S3/c1-4-7-25(46-35(57)26(12-15-29(52)53)45-34(56)24(42)10-6-17-51)36(58)48-31(39(62)63)41(2,3)67-65-19-18-64-30(54)16-13-27(38(60)61)47-37(59)28-14-11-22(66-28)9-5-8-21-20-23-32(44-21)49-40(43)50-33(23)55/h11,14,17,20,24-27,31H,4-10,12-13,15-16,18-19,42H2,1-3H3,(H,45,56)(H,46,57)(H,47,59)(H,48,58)(H,52,53)(H,60,61)(H,62,63)(H4,43,44,49,50,55).
What are the key properties of 5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid?
5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid has a molecular weight of 996.16 g/mol, XLogP of 1.25, 31 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[2-[2-[4-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-[(2-amino-5-oxopentanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 137169908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).