(4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid

C96H144N8O31 — CID 147953810

About (4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid

(4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid (PubChem CID 147953810) has the molecular formula C96H144N8O31 and a molecular weight of 1906.23 g/mol. Its IUPAC name is (4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid.

Molecular Properties

• Compound Name: (4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid
• PubChem CID: 147953810
• Molecular Formula: C96H144N8O31
• Molecular Weight: 1906.23 g/mol
• Exact Mass: 1904.99
• IUPAC Name: (4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid
• SMILES: CC(C)(CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)C[C@@H](CCCCNC(=O)COCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)CC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)C[C@@H](CCCCNC(=O)COCCOCCNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C96H144N8O31/c1-96(2,61-82(109)76(97)60-72-62-98-65-102-72)83(110)59-68(24-17-19-45-99-85(112)63-132-54-52-130-48-23-27-79(106)77(39-43-89(118)119)104-92(123)69(33-41-87(114)115)56-73(105)26-15-11-7-3-5-9-13-21-49-134-74-35-29-66(30-36-74)93(124)125)80(107)58-71(95(128)129)25-18-20-46-100-86(113)64-133-55-53-131-51-47-101-91(122)70(34-42-88(116)117)57-81(108)78(40-44-90(120)121)103-84(111)28-16-12-8-4-6-10-14-22-50-135-75-37-31-67(32-38-75)94(126)127/h29-32,35-38,62,65,68-71,76-78H,3-28,33-34,39-61,63-64,97H2,1-2H3,(H,98,102)(H,99,112)(H,100,113)(H,101,122)(H,103,111)(H,104,123)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,124,125)(H,126,127)(H,128,129)/t68-,69-,70-,71-,76+,77+,78+/m1/s1
• InChIKey: IODDGOWUWXYSIF-LLOXHREISA-N
• XLogP: 9.76
• TPSA: 619.10 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 87
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1906.23
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid?

The IUPAC name of (4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid (CID 147953810) is (4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid.

What is the SMILES notation for (4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid?

The canonical SMILES for (4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid is CC(C)(CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)C[C@@H](CCCCNC(=O)COCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)CC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)C[C@@H](CCCCNC(=O)COCCOCCNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.

What is the InChIKey of (4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid?

The InChIKey is IODDGOWUWXYSIF-LLOXHREISA-N. The full InChI is InChI=1S/C96H144N8O31/c1-96(2,61-82(109)76(97)60-72-62-98-65-102-72)83(110)59-68(24-17-19-45-99-85(112)63-132-54-52-130-48-23-27-79(106)77(39-43-89(118)119)104-92(123)69(33-41-87(114)115)56-73(105)26-15-11-7-3-5-9-13-21-49-134-74-35-29-66(30-36-74)93(124)125)80(107)58-71(95(128)129)25-18-20-46-100-86(113)64-133-55-53-131-51-47-101-91(122)70(34-42-88(116)117)57-81(108)78(40-44-90(120)121)103-84(111)28-16-12-8-4-6-10-14-22-50-135-75-37-31-67(32-38-75)94(126)127/h29-32,35-38,62,65,68-71,76-78H,3-28,33-34,39-61,63-64,97H2,1-2H3,(H,98,102)(H,99,112)(H,100,113)(H,101,122)(H,103,111)(H,104,123)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,124,125)(H,126,127)(H,128,129)/t68-,69-,70-,71-,76+,77+,78+/m1/s1.

What are the key properties of (4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid?

(4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid has a molecular weight of 1906.23 g/mol, XLogP of 9.76, 87 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-7-[2-[2-[2-[[(5R,8R,14S)-14-amino-5-carboxy-8-[4-[[2-[2-[(5S)-7-carboxy-5-[[(2R)-2-(2-carboxyethyl)-14-(4-carboxyphenoxy)-4-oxotetradecanoyl]amino]-4-oxoheptoxy]ethoxy]acetyl]amino]butyl]-15-(1H-imidazol-5-yl)-11,11-dimethyl-7,10,13-trioxopentadecyl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-4-[11-(4-carboxyphenoxy)undecanoylamino]-5-oxodecanedioic acid is sourced from PubChem (CID 147953810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).