(2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid

C58H101N7O22 — CID 147769841

About (2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid

(2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (PubChem CID 147769841) has the molecular formula C58H101N7O22 and a molecular weight of 1248.47 g/mol. Its IUPAC name is (2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
• PubChem CID: 147769841
• Molecular Formula: C58H101N7O22
• Molecular Weight: 1248.47 g/mol
• Exact Mass: 1247.70
• IUPAC Name: (2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
• SMILES: CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CC[C@@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CN[C@@H](C(=O)O)[C@H](C)O
• InChI: InChI=1S/C58H101N7O22/c1-41(66)54(58(82)83)63-38-47(68)44(59-2)19-17-18-28-60-48(69)26-22-42(55(76)77)37-43(67)23-24-45(56(78)79)65-52(73)40-87-36-34-85-32-30-62-51(72)39-86-35-33-84-31-29-61-49(70)27-25-46(57(80)81)64-50(71)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-53(74)75/h41-42,44-46,54,59,63,66H,3-40H2,1-2H3,(H,60,69)(H,61,70)(H,62,72)(H,64,71)(H,65,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)/t41-,42+,44-,45+,46-,54+/m0/s1
• InChIKey: HFSFNSMXUCTNMM-RPYFQBMISA-N
• XLogP: 1.62
• TPSA: 447.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 61
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.47
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The IUPAC name of (2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (CID 147769841) is (2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

What is the SMILES notation for (2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The canonical SMILES for (2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid is CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CC[C@@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CN[C@@H](C(=O)O)[C@H](C)O.

What is the InChIKey of (2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The InChIKey is HFSFNSMXUCTNMM-RPYFQBMISA-N. The full InChI is InChI=1S/C58H101N7O22/c1-41(66)54(58(82)83)63-38-47(68)44(59-2)19-17-18-28-60-48(69)26-22-42(55(76)77)37-43(67)23-24-45(56(78)79)65-52(73)40-87-36-34-85-32-30-62-51(72)39-86-35-33-84-31-29-61-49(70)27-25-46(57(80)81)64-50(71)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-53(74)75/h41-42,44-46,54,59,63,66H,3-40H2,1-2H3,(H,60,69)(H,61,70)(H,62,72)(H,64,71)(H,65,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)/t41-,42+,44-,45+,46-,54+/m0/s1.

What are the key properties of (2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

(2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid has a molecular weight of 1248.47 g/mol, XLogP of 1.62, 61 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7R)-7-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-[[(1R,2S)-1-carboxy-2-hydroxypropyl]amino]-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid is sourced from PubChem (CID 147769841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).