(3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid

C57H101N9O17 — CID 102165365

About (3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid

(3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid (PubChem CID 102165365) has the molecular formula C57H101N9O17 and a molecular weight of 1184.48 g/mol. Its IUPAC name is (3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid
• PubChem CID: 102165365
• Molecular Formula: C57H101N9O17
• Molecular Weight: 1184.48 g/mol
• Exact Mass: 1183.73
• IUPAC Name: (3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid
• SMILES: CC[C@H](C)[C@@H](CC(=O)N[C@@H](C)CC(=O)N[C@@H](CO)CC(=O)N[C@H](CC(=O)O)Cc1ccc(O)cc1)NC(=O)C[C@H](CCCCN)NC(=O)C[C@H](C)NC(=O)C[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(C)C
• InChI: InChI=1S/C57H101N9O17/c1-7-40(4)49(37-56(75)61-42(6)31-52(71)64-46(38-67)34-53(72)63-45(35-57(76)77)32-43-11-13-47(68)14-12-43)66-54(73)33-44(10-8-9-16-58)62-51(70)30-41(5)60-55(74)36-48(39(2)3)65-50(69)15-18-78-20-22-80-24-26-82-28-29-83-27-25-81-23-21-79-19-17-59/h11-14,39-42,44-46,48-49,67-68H,7-10,15-38,58-59H2,1-6H3,(H,60,74)(H,61,75)(H,62,70)(H,63,72)(H,64,71)(H,65,69)(H,66,73)(H,76,77)/t40-,41-,42-,44-,45-,46+,48+,49+/m0/s1
• InChIKey: FYJIGGLVSFUDRS-BPUMKEBLSA-N
• XLogP: 0.46
• TPSA: 388.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 51
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.48
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid?

The IUPAC name of (3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid (CID 102165365) is (3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid.

What is the SMILES notation for (3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid?

The canonical SMILES for (3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid is CC[C@H](C)[C@@H](CC(=O)N[C@@H](C)CC(=O)N[C@@H](CO)CC(=O)N[C@H](CC(=O)O)Cc1ccc(O)cc1)NC(=O)C[C@H](CCCCN)NC(=O)C[C@H](C)NC(=O)C[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(C)C.

What is the InChIKey of (3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid?

The InChIKey is FYJIGGLVSFUDRS-BPUMKEBLSA-N. The full InChI is InChI=1S/C57H101N9O17/c1-7-40(4)49(37-56(75)61-42(6)31-52(71)64-46(38-67)34-53(72)63-45(35-57(76)77)32-43-11-13-47(68)14-12-43)66-54(73)33-44(10-8-9-16-58)62-51(70)30-41(5)60-55(74)36-48(39(2)3)65-50(69)15-18-78-20-22-80-24-26-82-28-29-83-27-25-81-23-21-79-19-17-59/h11-14,39-42,44-46,48-49,67-68H,7-10,15-38,58-59H2,1-6H3,(H,60,74)(H,61,75)(H,62,70)(H,63,72)(H,64,71)(H,65,69)(H,66,73)(H,76,77)/t40-,41-,42-,44-,45-,46+,48+,49+/m0/s1.

What are the key properties of (3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid?

(3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid has a molecular weight of 1184.48 g/mol, XLogP of 0.46, 51 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(3R)-3-[[(3S)-3-[[(3R,4S)-3-[[(3S)-7-amino-3-[[(3S)-3-[[(3R)-3-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]butanoyl]amino]heptanoyl]amino]-4-methylhexanoyl]amino]butanoyl]amino]-4-hydroxybutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 102165365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).