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

C55H95N5O20 — CID 147961054

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

(2R,7S)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (PubChem CID 147961054) has the molecular formula C55H95N5O20 and a molecular weight of 1146.38 g/mol. Its IUPAC name is (2R,7S)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (2R,7S)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
• PubChem CID: 147961054
• Molecular Formula: C55H95N5O20
• Molecular Weight: 1146.38 g/mol
• Exact Mass: 1145.66
• IUPAC Name: (2R,7S)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-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)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C55H95N5O20/c1-56-44(47(64)38-61)20-16-17-29-57-48(65)27-23-41(53(71)72)37-42(62)24-25-45(54(73)74)60-51(68)40-80-36-33-77-31-18-19-43(63)39-79-35-34-78-32-30-58-49(66)28-26-46(55(75)76)59-50(67)21-14-12-10-8-6-4-2-3-5-7-9-11-13-15-22-52(69)70/h41,44-46,56,61H,2-40H2,1H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)/t41-,44+,45+,46+/m1/s1
• InChIKey: IPMLUQRREQADAT-VFBURRGXSA-N
• XLogP: 3.42
• TPSA: 385.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 58
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.38
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	10
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)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The IUPAC name of (2R,7S)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (CID 147961054) is (2R,7S)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

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

The canonical SMILES for (2R,7S)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-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)COCCOCCCC(=O)COCCOCCNC(=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)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The InChIKey is IPMLUQRREQADAT-VFBURRGXSA-N. The full InChI is InChI=1S/C55H95N5O20/c1-56-44(47(64)38-61)20-16-17-29-57-48(65)27-23-41(53(71)72)37-42(62)24-25-45(54(73)74)60-51(68)40-80-36-33-77-31-18-19-43(63)39-79-35-34-78-32-30-58-49(66)28-26-46(55(75)76)59-50(67)21-14-12-10-8-6-4-2-3-5-7-9-11-13-15-22-52(69)70/h41,44-46,56,61H,2-40H2,1H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)/t41-,44+,45+,46+/m1/s1.

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

(2R,7S)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid has a molecular weight of 1146.38 g/mol, XLogP of 3.42, 58 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-[3-[[(5S)-7-hydroxy-5-(methylamino)-6-oxoheptyl]amino]-3-oxopropyl]-4-oxooctanedioic acid is sourced from PubChem (CID 147961054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).