(2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid

C33H45BrN8O12S2 — CID 59624060

IUPAC(2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid
SMILESCN[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CSSCCOC(=O)OCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)C(=O)O
InChIInChI=1S/C33H45BrN8O12S2/c1-35-21(5-6-27(46)38-14-24(44)28(47)29(48)25(45)15-43)31(49)42-23(32(50)51)16-56-55-10-9-54-33(52)53-8-7-36-26-12-20-22(13-37-26)39-17-40-30(20)41-19-4-2-3-18(34)11-19/h2-4,11-13,17,21,23-25,28-29,35,43-45,47-48H,5-10,14-16H2,1H3,(H,36,37)(H,38,46)(H,42,49)(H,50,51)(H,39,40,41)/t21-,23-,24-,25+,28+,29+/m0/s1
InChIKeySLTPVZKYHTXBPU-QKWDVGQZSA-N
MW889.80 g/mol
LogP-0.03
Rot. Bonds25

About (2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid

(2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 59624060) has the molecular formula C33H45BrN8O12S2 and a molecular weight of 889.80 g/mol. Its IUPAC name is (2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid
PubChem CID59624060
Molecular FormulaC33H45BrN8O12S2
Molecular Weight889.80 g/mol
Exact Mass888.18
IUPAC Name(2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid
SMILESCN[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CSSCCOC(=O)OCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)C(=O)O
InChIInChI=1S/C33H45BrN8O12S2/c1-35-21(5-6-27(46)38-14-24(44)28(47)29(48)25(45)15-43)31(49)42-23(32(50)51)16-56-55-10-9-54-33(52)53-8-7-36-26-12-20-22(13-37-26)39-17-40-30(20)41-19-4-2-3-18(34)11-19/h2-4,11-13,17,21,23-25,28-29,35,43-45,47-48H,5-10,14-16H2,1H3,(H,36,37)(H,38,46)(H,42,49)(H,50,51)(H,39,40,41)/t21-,23-,24-,25+,28+,29+/m0/s1
InChIKeySLTPVZKYHTXBPU-QKWDVGQZSA-N
XLogP-0.03
TPSA306.94 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.80
LogP ≤ 5-0.03
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid (CID 59624060) is (2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid is CN[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CSSCCOC(=O)OCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)C(=O)O.
What is the InChIKey of (2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid?
The InChIKey is SLTPVZKYHTXBPU-QKWDVGQZSA-N. The full InChI is InChI=1S/C33H45BrN8O12S2/c1-35-21(5-6-27(46)38-14-24(44)28(47)29(48)25(45)15-43)31(49)42-23(32(50)51)16-56-55-10-9-54-33(52)53-8-7-36-26-12-20-22(13-37-26)39-17-40-30(20)41-19-4-2-3-18(34)11-19/h2-4,11-13,17,21,23-25,28-29,35,43-45,47-48H,5-10,14-16H2,1H3,(H,36,37)(H,38,46)(H,42,49)(H,50,51)(H,39,40,41)/t21-,23-,24-,25+,28+,29+/m0/s1.
What are the key properties of (2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid?
(2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 889.80 g/mol, XLogP of -0.03, 25 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 59624060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).