(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid

C98H155N9O30 — CID 159110742

About (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid

(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid (PubChem CID 159110742) has the molecular formula C98H155N9O30 and a molecular weight of 1939.35 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid
• PubChem CID: 159110742
• Molecular Formula: C98H155N9O30
• Molecular Weight: 1939.35 g/mol
• Exact Mass: 1938.09
• IUPAC Name: (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid
• SMILES: CC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CC[C@H](NC(=O)CCCCCc1ccccc1)C(=O)O)C(=O)O)CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCNC(=O)CC[C@H](NC(=O)CCCCCc1ccccc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C98H155N9O30/c1-73(27-19-23-51-101-92(119)70-135-64-60-131-56-26-37-81(111)69-134-63-61-132-57-53-103-86(113)46-41-78(95(122)123)67-80(110)35-15-7-21-49-99-87(114)47-44-83(97(126)127)106-89(116)38-16-5-13-32-75-28-9-3-10-29-75)85(112)68-77(74(2)108)34-20-24-52-102-93(120)71-137-66-62-133-58-54-104-94(121)72-136-65-59-130-55-25-36-79(109)42-43-82(96(124)125)105-91(118)40-18-8-22-50-100-88(115)48-45-84(98(128)129)107-90(117)39-17-6-14-33-76-30-11-4-12-31-76/h3-4,9-12,28-31,73,77-78,82-84H,5-8,13-27,32-72H2,1-2H3,(H,99,114)(H,100,115)(H,101,119)(H,102,120)(H,103,113)(H,104,121)(H,105,118)(H,106,116)(H,107,117)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/t73-,77?,78+,82-,83-,84-/m0/s1
• InChIKey: CZPDWKMTGWQHTF-ARSFMLNGSA-N
• XLogP: 6.87
• TPSA: 570.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 93
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1939.35
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	13
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 (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid?

The IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid (CID 159110742) is (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid.

What is the SMILES notation for (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid?

The canonical SMILES for (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid is CC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CC[C@H](NC(=O)CCCCCc1ccccc1)C(=O)O)C(=O)O)CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCNC(=O)CC[C@H](NC(=O)CCCCCc1ccccc1)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid?

The InChIKey is CZPDWKMTGWQHTF-ARSFMLNGSA-N. The full InChI is InChI=1S/C98H155N9O30/c1-73(27-19-23-51-101-92(119)70-135-64-60-131-56-26-37-81(111)69-134-63-61-132-57-53-103-86(113)46-41-78(95(122)123)67-80(110)35-15-7-21-49-99-87(114)47-44-83(97(126)127)106-89(116)38-16-5-13-32-75-28-9-3-10-29-75)85(112)68-77(74(2)108)34-20-24-52-102-93(120)71-137-66-62-133-58-54-104-94(121)72-136-65-59-130-55-25-36-79(109)42-43-82(96(124)125)105-91(118)40-18-8-22-50-100-88(115)48-45-84(98(128)129)107-90(117)39-17-6-14-33-76-30-11-4-12-31-76/h3-4,9-12,28-31,73,77-78,82-84H,5-8,13-27,32-72H2,1-2H3,(H,99,114)(H,100,115)(H,101,119)(H,102,120)(H,103,113)(H,104,121)(H,105,118)(H,106,116)(H,107,117)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/t73-,77?,78+,82-,83-,84-/m0/s1.

What are the key properties of (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid?

(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid has a molecular weight of 1939.35 g/mol, XLogP of 6.87, 93 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[6-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]hexanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-9-[[(4S)-4-carboxy-4-(6-phenylhexanoylamino)butanoyl]amino]-4-oxononanoic acid is sourced from PubChem (CID 159110742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).