1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate

C45H68N6O10S — CID 123709391

About 1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate

1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate (PubChem CID 123709391) has the molecular formula C45H68N6O10S and a molecular weight of 885.14 g/mol. Its IUPAC name is 1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: 1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
• PubChem CID: 123709391
• Molecular Formula: C45H68N6O10S
• Molecular Weight: 885.14 g/mol
• Exact Mass: 884.47
• IUPAC Name: 1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
• SMILES: CCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(COC(=O)CC(C)C)C(CC(OC(C)=O)c1nc(C(=O)NC2Cc3ccc(O)cc3C(C(=O)OC(C)CN)C2)cs1)C(C)C
• InChI: InChI=1S/C45H68N6O10S/c1-10-27(6)40(49-42(56)36-13-11-12-16-50(36)9)44(57)51(24-59-39(54)17-25(2)3)37(26(4)5)21-38(61-29(8)52)43-48-35(23-62-43)41(55)47-31-18-30-14-15-32(53)20-33(30)34(19-31)45(58)60-28(7)22-46/h14-15,20,23,25-28,31,34,36-38,40,53H,10-13,16-19,21-22,24,46H2,1-9H3,(H,47,55)(H,49,56)
• InChIKey: FBWWJARWNAXENI-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 219.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.14
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate?

The IUPAC name of 1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate (CID 123709391) is 1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate.

What is the SMILES notation for 1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate?

The canonical SMILES for 1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate is CCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(COC(=O)CC(C)C)C(CC(OC(C)=O)c1nc(C(=O)NC2Cc3ccc(O)cc3C(C(=O)OC(C)CN)C2)cs1)C(C)C.

What is the InChIKey of 1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate?

The InChIKey is FBWWJARWNAXENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68N6O10S/c1-10-27(6)40(49-42(56)36-13-11-12-16-50(36)9)44(57)51(24-59-39(54)17-25(2)3)37(26(4)5)21-38(61-29(8)52)43-48-35(23-62-43)41(55)47-31-18-30-14-15-32(53)20-33(30)34(19-31)45(58)60-28(7)22-46/h14-15,20,23,25-28,31,34,36-38,40,53H,10-13,16-19,21-22,24,46H2,1-9H3,(H,47,55)(H,49,56).

What are the key properties of 1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate?

1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate has a molecular weight of 885.14 g/mol, XLogP of 4.98, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminopropan-2-yl 3-[[2-[1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 123709391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).