(2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid

C80H140N6O26 — CID 162098602

About (2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid

(2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid (PubChem CID 162098602) has the molecular formula C80H140N6O26 and a molecular weight of 1602.02 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
• PubChem CID: 162098602
• Molecular Formula: C80H140N6O26
• Molecular Weight: 1602.02 g/mol
• Exact Mass: 1600.98
• IUPAC Name: (2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
• SMILES: CC[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(C)=O
• InChI: InChI=1S/C80H140N6O26/c1-3-64(29-24-26-40-81-75(95)61-111-55-52-108-48-44-85-76(96)62-112-56-51-107-47-43-84-72(92)39-37-69(80(103)104)86-73(93)33-21-17-13-9-5-7-11-15-19-23-35-78(99)100)70(90)58-65(63(2)87)30-25-27-41-82-74(94)60-110-54-49-105-45-28-32-68(89)59-109-53-50-106-46-42-83-71(91)38-36-66(79(101)102)57-67(88)31-20-16-12-8-4-6-10-14-18-22-34-77(97)98/h64-66,69H,3-62H2,1-2H3,(H,81,95)(H,82,94)(H,83,91)(H,84,92)(H,85,96)(H,86,93)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/t64-,65+,66?,69-/m0/s1
• InChIKey: ZEORAYMUGMWGGQ-JJWHBSOLSA-N
• XLogP: 7.90
• TPSA: 465.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 85
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1602.02
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

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-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid?

The IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid (CID 162098602) is (2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid.

What is the SMILES notation for (2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid?

The canonical SMILES for (2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid is CC[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(C)=O.

What is the InChIKey of (2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid?

The InChIKey is ZEORAYMUGMWGGQ-JJWHBSOLSA-N. The full InChI is InChI=1S/C80H140N6O26/c1-3-64(29-24-26-40-81-75(95)61-111-55-52-108-48-44-85-76(96)62-112-56-51-107-47-43-84-72(92)39-37-69(80(103)104)86-73(93)33-21-17-13-9-5-7-11-15-19-23-35-78(99)100)70(90)58-65(63(2)87)30-25-27-41-82-74(94)60-110-54-49-105-45-28-32-68(89)59-109-53-50-106-46-42-83-71(91)38-36-66(79(101)102)57-67(88)31-20-16-12-8-4-6-10-14-18-22-34-77(97)98/h64-66,69H,3-62H2,1-2H3,(H,81,95)(H,82,94)(H,83,91)(H,84,92)(H,85,96)(H,86,93)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/t64-,65+,66?,69-/m0/s1.

What are the key properties of (2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid?

(2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid has a molecular weight of 1602.02 g/mol, XLogP of 7.90, 85 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid is sourced from PubChem (CID 162098602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).