(2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid

C47H78N6O10S — CID 118283993

About (2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid

(2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 118283993) has the molecular formula C47H78N6O10S and a molecular weight of 919.24 g/mol. Its IUPAC name is (2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
• PubChem CID: 118283993
• Molecular Formula: C47H78N6O10S
• Molecular Weight: 919.24 g/mol
• Exact Mass: 918.55
• IUPAC Name: (2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(COCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(OCCOCCOCCN)cc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C47H78N6O10S/c1-9-21-63-41(29-40(32(4)5)53(31-59-11-3)46(56)42(33(6)10-2)51-44(55)39-14-12-13-20-52(39)8)45-50-38(30-64-45)43(54)49-36(27-34(7)47(57)58)28-35-15-17-37(18-16-35)62-26-25-61-24-23-60-22-19-48/h15-18,30,32-34,36,39-42H,9-14,19-29,31,48H2,1-8H3,(H,49,54)(H,51,55)(H,57,58)/t33-,34-,36+,39+,40+,41+,42-/m0/s1
• InChIKey: ITIQGGLQKOCKCC-FUVJYXQTSA-N
• XLogP: 5.69
• TPSA: 204.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.24
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid (CID 118283993) is (2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid is CCCO[C@H](C[C@H](C(C)C)N(COCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(OCCOCCOCCN)cc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The InChIKey is ITIQGGLQKOCKCC-FUVJYXQTSA-N. The full InChI is InChI=1S/C47H78N6O10S/c1-9-21-63-41(29-40(32(4)5)53(31-59-11-3)46(56)42(33(6)10-2)51-44(55)39-14-12-13-20-52(39)8)45-50-38(30-64-45)43(54)49-36(27-34(7)47(57)58)28-35-15-17-37(18-16-35)62-26-25-61-24-23-60-22-19-48/h15-18,30,32-34,36,39-42H,9-14,19-29,31,48H2,1-8H3,(H,49,54)(H,51,55)(H,57,58)/t33-,34-,36+,39+,40+,41+,42-/m0/s1.

What are the key properties of (2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

(2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 919.24 g/mol, XLogP of 5.69, 32 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-5-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 118283993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).