(2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C78H75ClFN9O14S2 — CID 155319998

About (2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

(2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 155319998) has the molecular formula C78H75ClFN9O14S2 and a molecular weight of 1481.09 g/mol. Its IUPAC name is (2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 155319998
• Molecular Formula: C78H75ClFN9O14S2
• Molecular Weight: 1481.09 g/mol
• Exact Mass: 1479.45
• IUPAC Name: (2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Cc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C(=O)OCc6ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC7c8ccccc8-c8ccccc87)C(C)C)cc6S(=O)(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1
• InChI: InChI=1S/C78H75ClFN9O14S2/c1-45(2)70(87-77(94)102-43-61-58-17-9-7-15-56(58)57-16-8-10-18-59(57)61)74(91)84-47(4)73(90)86-53-27-24-50(66(40-53)105(96,97)98)41-103-78(95)89-34-32-88(33-35-89)36-37-100-65-29-28-55(46(3)69(65)79)67-68-62(82-44-83-75(68)104-71(67)48-22-25-52(80)26-23-48)39-51(76(92)93)38-49-14-6-12-20-63(49)101-42-54-30-31-81-72(85-54)60-19-11-13-21-64(60)99-5/h6-31,40,44-45,47,51,61,70H,32-39,41-43H2,1-5H3,(H,84,91)(H,86,90)(H,87,94)(H,92,93)(H,96,97,98)/t47-,51-,70-/m0/s1
• InChIKey: UIYAQGQBSVBEOF-CHIIBEDZSA-N
• XLogP: 13.24
• TPSA: 300.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.09
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 155319998) is (2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Cc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C(=O)OCc6ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC7c8ccccc8-c8ccccc87)C(C)C)cc6S(=O)(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is UIYAQGQBSVBEOF-CHIIBEDZSA-N. The full InChI is InChI=1S/C78H75ClFN9O14S2/c1-45(2)70(87-77(94)102-43-61-58-17-9-7-15-56(58)57-16-8-10-18-59(57)61)74(91)84-47(4)73(90)86-53-27-24-50(66(40-53)105(96,97)98)41-103-78(95)89-34-32-88(33-35-89)36-37-100-65-29-28-55(46(3)69(65)79)67-68-62(82-44-83-75(68)104-71(67)48-22-25-52(80)26-23-48)39-51(76(92)93)38-49-14-6-12-20-63(49)101-42-54-30-31-81-72(85-54)60-19-11-13-21-64(60)99-5/h6-31,40,44-45,47,51,61,70H,32-39,41-43H2,1-5H3,(H,84,91)(H,86,90)(H,87,94)(H,92,93)(H,96,97,98)/t47-,51-,70-/m0/s1.

What are the key properties of (2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

(2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 1481.09 g/mol, XLogP of 13.24, 27 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[3-chloro-4-[2-[4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-2-sulfophenyl]methoxycarbonyl]piperazin-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]methyl]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 155319998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).