(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid

C55H91N7O18 — CID 147024267

About (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid

(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid (PubChem CID 147024267) has the molecular formula C55H91N7O18 and a molecular weight of 1138.36 g/mol. Its IUPAC name is (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid
• PubChem CID: 147024267
• Molecular Formula: C55H91N7O18
• Molecular Weight: 1138.36 g/mol
• Exact Mass: 1137.64
• IUPAC Name: (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid
• SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C55H91N7O18/c56-43(33-40-34-57-38-60-40)47(66)35-59-44(48(67)36-63)19-15-16-28-58-49(68)27-22-39(53(73)74)32-42(65)24-26-46(55(77)78)62-51(70)37-80-31-30-79-29-17-18-41(64)23-25-45(54(75)76)61-50(69)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-52(71)72/h34,38-39,43-46,59,63H,1-33,35-37,56H2,(H,57,60)(H,58,68)(H,61,69)(H,62,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/t39-,43+,44+,45+,46+/m1/s1
• InChIKey: AWICZIMYUYJARG-XRURFMKZSA-N
• XLogP: 3.50
• TPSA: 410.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 55
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.36
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid?

The IUPAC name of (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid (CID 147024267) is (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid.

What is the SMILES notation for (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid?

The canonical SMILES for (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid is N[C@@H](Cc1cnc[nH]1)C(=O)CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CO.

What is the InChIKey of (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid?

The InChIKey is AWICZIMYUYJARG-XRURFMKZSA-N. The full InChI is InChI=1S/C55H91N7O18/c56-43(33-40-34-57-38-60-40)47(66)35-59-44(48(67)36-63)19-15-16-28-58-49(68)27-22-39(53(73)74)32-42(65)24-26-46(55(77)78)62-51(70)37-80-31-30-79-29-17-18-41(64)23-25-45(54(75)76)61-50(69)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-52(71)72/h34,38-39,43-46,59,63H,1-33,35-37,56H2,(H,57,60)(H,58,68)(H,61,69)(H,62,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/t39-,43+,44+,45+,46+/m1/s1.

What are the key properties of (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid?

(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid has a molecular weight of 1138.36 g/mol, XLogP of 3.50, 55 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid is sourced from PubChem (CID 147024267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).