2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate

C55H91N11O14S — CID 137426592

About 2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate

2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate (PubChem CID 137426592) has the molecular formula C55H91N11O14S and a molecular weight of 1162.46 g/mol. Its IUPAC name is 2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate
• PubChem CID: 137426592
• Molecular Formula: C55H91N11O14S
• Molecular Weight: 1162.46 g/mol
• Exact Mass: 1161.65
• IUPAC Name: 2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate
• SMILES: CCCCN(C)CC(=O)N[C@H](C(=O)N(CCC)C(C[C@@H](OCCC)c1nc(C(=O)N[C@H]2Cc3ccc(O)cc3[C@H](C(=O)NNC(=O)OCCOCCOCCOCCNC(=O)CNC(=O)CNC(=O)CN)C2)cs1)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C55H91N11O14S/c1-9-13-18-65(8)34-49(71)62-50(37(7)12-4)54(74)66(17-10-2)44(36(5)6)30-45(79-19-11-3)53-61-43(35-81-53)52(73)60-39-27-38-14-15-40(67)29-41(38)42(28-39)51(72)63-64-55(75)80-26-25-78-24-23-77-22-21-76-20-16-57-47(69)32-59-48(70)33-58-46(68)31-56/h14-15,29,35-37,39,42,44-45,50,67H,9-13,16-28,30-34,56H2,1-8H3,(H,57,69)(H,58,68)(H,59,70)(H,60,73)(H,62,71)(H,63,72)(H,64,75)/t37-,39-,42+,44?,45+,50-/m0/s1
• InChIKey: YQWBTKCEWYJTRA-YOOZFKPDSA-N
• XLogP: 2.18
• TPSA: 332.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.46
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate?

The IUPAC name of 2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate (CID 137426592) is 2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate.

What is the SMILES notation for 2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate?

The canonical SMILES for 2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate is CCCCN(C)CC(=O)N[C@H](C(=O)N(CCC)C(C[C@@H](OCCC)c1nc(C(=O)N[C@H]2Cc3ccc(O)cc3[C@H](C(=O)NNC(=O)OCCOCCOCCOCCNC(=O)CNC(=O)CNC(=O)CN)C2)cs1)C(C)C)[C@@H](C)CC.

What is the InChIKey of 2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate?

The InChIKey is YQWBTKCEWYJTRA-YOOZFKPDSA-N. The full InChI is InChI=1S/C55H91N11O14S/c1-9-13-18-65(8)34-49(71)62-50(37(7)12-4)54(74)66(17-10-2)44(36(5)6)30-45(79-19-11-3)53-61-43(35-81-53)52(73)60-39-27-38-14-15-40(67)29-41(38)42(28-39)51(72)63-64-55(75)80-26-25-78-24-23-77-22-21-76-20-16-57-47(69)32-59-48(70)33-58-46(68)31-56/h14-15,29,35-37,39,42,44-45,50,67H,9-13,16-28,30-34,56H2,1-8H3,(H,57,69)(H,58,68)(H,59,70)(H,60,73)(H,62,71)(H,63,72)(H,64,75)/t37-,39-,42+,44?,45+,50-/m0/s1.

What are the key properties of 2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate?

2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate has a molecular weight of 1162.46 g/mol, XLogP of 2.18, 39 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-[[(1R,3R)-3-[[2-[(1R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate is sourced from PubChem (CID 137426592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).