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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic acid

C53H83N11O25S3 — CID 137169912

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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic acid
SMILESCC(C)(SSCCOC(=O)CCC(NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O)C(NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)NC(O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)O
InChIInChI=1S/C53H83N11O25S3/c1-53(2,92-90-17-16-89-38(75)15-10-29(50(85)86)61-49(84)34-11-6-24(91-34)5-3-4-23-18-25-44(58-23)63-52(55)64-45(25)80)43(51(87)88)62-48(83)27(8-13-36(72)57-20-31(68)40(77)42(79)33(70)22-66)60-47(82)28(9-14-37(73)74)59-46(81)26(54)7-12-35(71)56-19-30(67)39(76)41(78)32(69)21-65/h6,11,18,26-33,39-43,47,60,65-70,76-79,82H,3-5,7-10,12-17,19-22,54H2,1-2H3,(H,56,71)(H,57,72)(H,59,81)(H,61,84)(H,62,83)(H,73,74)(H,85,86)(H,87,88)(H4,55,58,63,64,80)
InChIKeyYVOXAXLSWMTQDI-UHFFFAOYSA-N
MW1370.50 g/mol
LogP-7.08
Rot. Bonds45

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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic 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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic acid (PubChem CID 137169912) has the molecular formula C53H83N11O25S3 and a molecular weight of 1370.50 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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic 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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic acid
PubChem CID137169912
Molecular FormulaC53H83N11O25S3
Molecular Weight1370.50 g/mol
Exact Mass1369.47
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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic acid
SMILESCC(C)(SSCCOC(=O)CCC(NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O)C(NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)NC(O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)O
InChIInChI=1S/C53H83N11O25S3/c1-53(2,92-90-17-16-89-38(75)15-10-29(50(85)86)61-49(84)34-11-6-24(91-34)5-3-4-23-18-25-44(58-23)63-52(55)64-45(25)80)43(51(87)88)62-48(83)27(8-13-36(72)57-20-31(68)40(77)42(79)33(70)22-66)60-47(82)28(9-14-37(73)74)59-46(81)26(54)7-12-35(71)56-19-30(67)39(76)41(78)32(69)21-65/h6,11,18,26-33,39-43,47,60,65-70,76-79,82H,3-5,7-10,12-17,19-22,54H2,1-2H3,(H,56,71)(H,57,72)(H,59,81)(H,61,84)(H,62,83)(H,73,74)(H,85,86)(H,87,88)(H4,55,58,63,64,80)
InChIKeyYVOXAXLSWMTQDI-UHFFFAOYSA-N
XLogP-7.08
TPSA631.84 Ų
H-Bond Donors24
H-Bond Acceptors29
Rotatable Bonds45
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.50
LogP ≤ 5-7.08
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic 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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic 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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic acid (CID 137169912) 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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic 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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic 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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic acid is CC(C)(SSCCOC(=O)CCC(NC(=O)c1ccc(CCCc2cc3c(=O)[nH]c(N)nc3[nH]2)s1)C(=O)O)C(NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)NC(O)C(CCC(=O)O)NC(=O)C(N)CCC(=O)NCC(O)C(O)C(O)C(O)CO)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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic acid?
The InChIKey is YVOXAXLSWMTQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H83N11O25S3/c1-53(2,92-90-17-16-89-38(75)15-10-29(50(85)86)61-49(84)34-11-6-24(91-34)5-3-4-23-18-25-44(58-23)63-52(55)64-45(25)80)43(51(87)88)62-48(83)27(8-13-36(72)57-20-31(68)40(77)42(79)33(70)22-66)60-47(82)28(9-14-37(73)74)59-46(81)26(54)7-12-35(71)56-19-30(67)39(76)41(78)32(69)21-65/h6,11,18,26-33,39-43,47,60,65-70,76-79,82H,3-5,7-10,12-17,19-22,54H2,1-2H3,(H,56,71)(H,57,72)(H,59,81)(H,61,84)(H,62,83)(H,73,74)(H,85,86)(H,87,88)(H4,55,58,63,64,80).
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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic 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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic acid has a molecular weight of 1370.50 g/mol, XLogP of -7.08, 45 rotatable bonds, 24 hydrogen bond donors, and 29 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]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-amino-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-hydroxypentanoic acid is sourced from PubChem (CID 137169912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).