(2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

C53H87N7O20 — CID 171854052

About (2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

(2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 171854052) has the molecular formula C53H87N7O20 and a molecular weight of 1142.31 g/mol. Its IUPAC name is (2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• PubChem CID: 171854052
• Molecular Formula: C53H87N7O20
• Molecular Weight: 1142.31 g/mol
• Exact Mass: 1141.60
• IUPAC Name: (2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• SMILES: CCNC(=O)CCCNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Nc1cc(C[C@H](N)C[C@H](C)C(=O)O)ccc1O)NC(=O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C53H87N7O20/c1-3-55-46(62)9-6-16-57-51(67)43(58-47(63)10-7-17-60-49(65)13-14-50(60)66)8-4-5-15-56-48(64)39-79-33-32-77-29-28-75-25-24-73-21-20-71-18-19-72-22-23-74-26-27-76-30-31-78-34-35-80-53(70)59-44-38-41(11-12-45(44)61)37-42(54)36-40(2)52(68)69/h11-14,38,40,42-43,61H,3-10,15-37,39,54H2,1-2H3,(H,55,62)(H,56,64)(H,57,67)(H,58,63)(H,59,70)(H,68,69)/t40-,42+,43-/m0/s1
• InChIKey: GALVCSDAPAHOOB-NTTVKKKKSA-N
• XLogP: 0.58
• TPSA: 358.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 51
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.31
LogP ≤ 5	0.58
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 (2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 171854052) is (2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is CCNC(=O)CCCNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Nc1cc(C[C@H](N)C[C@H](C)C(=O)O)ccc1O)NC(=O)CCCN1C(=O)C=CC1=O.

What is the InChIKey of (2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The InChIKey is GALVCSDAPAHOOB-NTTVKKKKSA-N. The full InChI is InChI=1S/C53H87N7O20/c1-3-55-46(62)9-6-16-57-51(67)43(58-47(63)10-7-17-60-49(65)13-14-50(60)66)8-4-5-15-56-48(64)39-79-33-32-77-29-28-75-25-24-73-21-20-71-18-19-72-22-23-74-26-27-76-30-31-78-34-35-80-53(70)59-44-38-41(11-12-45(44)61)37-42(54)36-40(2)52(68)69/h11-14,38,40,42-43,61H,3-10,15-37,39,54H2,1-2H3,(H,55,62)(H,56,64)(H,57,67)(H,58,63)(H,59,70)(H,68,69)/t40-,42+,43-/m0/s1.

What are the key properties of (2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

(2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 1142.31 g/mol, XLogP of 0.58, 51 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[4-(ethylamino)-4-oxobutyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 171854052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).