(4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid

C52H85N7O20 — CID 175893517

About (4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid

(4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid (PubChem CID 175893517) has the molecular formula C52H85N7O20 and a molecular weight of 1128.28 g/mol. Its IUPAC name is (4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid
• PubChem CID: 175893517
• Molecular Formula: C52H85N7O20
• Molecular Weight: 1128.28 g/mol
• Exact Mass: 1127.58
• IUPAC Name: (4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCCC(=O)NCC(=O)Nc1cc(C[C@H](N)CCC(=O)O)ccc1O
• InChI: InChI=1S/C52H85N7O20/c1-70-18-19-71-20-21-72-22-23-73-24-25-74-26-27-75-28-29-76-30-31-77-32-33-78-34-35-79-39-48(64)54-15-3-2-6-42(57-46(62)8-5-17-59-49(65)12-13-50(59)66)52(69)55-16-4-7-45(61)56-38-47(63)58-43-37-40(9-11-44(43)60)36-41(53)10-14-51(67)68/h9,11-13,37,41-42,60H,2-8,10,14-36,38-39,53H2,1H3,(H,54,64)(H,55,69)(H,56,61)(H,57,62)(H,58,63)(H,67,68)/t41-,42+/m1/s1
• InChIKey: YVTTYDWJMRSFDE-HLFYWILQSA-N
• XLogP: -0.65
• TPSA: 358.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 52
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.28
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid?

The IUPAC name of (4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid (CID 175893517) is (4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid.

What is the SMILES notation for (4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid?

The canonical SMILES for (4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCCC(=O)NCC(=O)Nc1cc(C[C@H](N)CCC(=O)O)ccc1O.

What is the InChIKey of (4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid?

The InChIKey is YVTTYDWJMRSFDE-HLFYWILQSA-N. The full InChI is InChI=1S/C52H85N7O20/c1-70-18-19-71-20-21-72-22-23-73-24-25-74-26-27-75-28-29-76-30-31-77-32-33-78-34-35-79-39-48(64)54-15-3-2-6-42(57-46(62)8-5-17-59-49(65)12-13-50(59)66)52(69)55-16-4-7-45(61)56-38-47(63)58-43-37-40(9-11-44(43)60)36-41(53)10-14-51(67)68/h9,11-13,37,41-42,60H,2-8,10,14-36,38-39,53H2,1H3,(H,54,64)(H,55,69)(H,56,61)(H,57,62)(H,58,63)(H,67,68)/t41-,42+/m1/s1.

What are the key properties of (4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid?

(4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid has a molecular weight of 1128.28 g/mol, XLogP of -0.65, 52 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-amino-5-[3-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]-4-hydroxyphenyl]pentanoic acid is sourced from PubChem (CID 175893517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).