[[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate

C44H66N6O9S2 — CID 137426558

About [[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate

[[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate (PubChem CID 137426558) has the molecular formula C44H66N6O9S2 and a molecular weight of 887.18 g/mol. Its IUPAC name is [[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate
• PubChem CID: 137426558
• Molecular Formula: C44H66N6O9S2
• Molecular Weight: 887.18 g/mol
• Exact Mass: 886.43
• IUPAC Name: [[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H]2Cc3ccc(O)cc3[C@H](C(=O)NCCS)C2)cs1)C(C)C
• InChI: InChI=1S/C44H66N6O9S2/c1-9-27(6)39(48-42(56)35-12-10-11-16-49(35)8)44(57)50(24-58-38(53)18-25(2)3)36(26(4)5)22-37(59-28(7)51)43-47-34(23-61-43)41(55)46-30-19-29-13-14-31(52)21-32(29)33(20-30)40(54)45-15-17-60/h13-14,21,23,25-27,30,33,35-37,39,52,60H,9-12,15-20,22,24H2,1-8H3,(H,45,54)(H,46,55)(H,48,56)/t27-,30-,33+,35+,36?,37+,39-/m0/s1
• InChIKey: WPPPQDGDATXEMD-IHNIQBBSSA-N
• XLogP: 5.13
• TPSA: 196.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.18
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate?

The IUPAC name of [[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate (CID 137426558) is [[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate.

What is the SMILES notation for [[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate?

The canonical SMILES for [[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H]2Cc3ccc(O)cc3[C@H](C(=O)NCCS)C2)cs1)C(C)C.

What is the InChIKey of [[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate?

The InChIKey is WPPPQDGDATXEMD-IHNIQBBSSA-N. The full InChI is InChI=1S/C44H66N6O9S2/c1-9-27(6)39(48-42(56)35-12-10-11-16-49(35)8)44(57)50(24-58-38(53)18-25(2)3)36(26(4)5)22-37(59-28(7)51)43-47-34(23-61-43)41(55)46-30-19-29-13-14-31(52)21-32(29)33(20-30)40(54)45-15-17-60/h13-14,21,23,25-27,30,33,35-37,39,52,60H,9-12,15-20,22,24H2,1-8H3,(H,45,54)(H,46,55)(H,48,56)/t27-,30-,33+,35+,36?,37+,39-/m0/s1.

What are the key properties of [[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate?

[[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate has a molecular weight of 887.18 g/mol, XLogP of 5.13, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R)-1-acetyloxy-1-[4-[[(2R,4R)-6-hydroxy-4-(2-sulfanylethylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate is sourced from PubChem (CID 137426558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).