[(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate

C43H70N6O8S — CID 162529933

About [(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate

[(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate (PubChem CID 162529933) has the molecular formula C43H70N6O8S and a molecular weight of 831.13 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate
• PubChem CID: 162529933
• Molecular Formula: C43H70N6O8S
• Molecular Weight: 831.13 g/mol
• Exact Mass: 830.50
• IUPAC Name: [(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate
• SMILES: CCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)CC(C)(C)C(O)O)cs1)C(C)C
• InChI: InChI=1S/C43H70N6O8S/c1-10-12-15-22-56-49(41(53)37(28(5)11-2)47-39(52)34-16-13-14-21-48(34)9)35(27(3)4)24-36(57-29(6)50)40-46-33(26-58-40)38(51)45-32(25-43(7,8)42(54)55)23-30-17-19-31(44)20-18-30/h17-20,26-28,32,34-37,42,54-55H,10-16,21-25,44H2,1-9H3,(H,45,51)(H,47,52)/t28-,32-,34+,35+,36+,37-/m0/s1
• InChIKey: IOLATFKXEVTLOJ-VZOLXDGNSA-N
• XLogP: 5.78
• TPSA: 196.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.13
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate?

The IUPAC name of [(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate (CID 162529933) is [(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate.

What is the SMILES notation for [(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate?

The canonical SMILES for [(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate is CCCCCON(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)CC(C)(C)C(O)O)cs1)C(C)C.

What is the InChIKey of [(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate?

The InChIKey is IOLATFKXEVTLOJ-VZOLXDGNSA-N. The full InChI is InChI=1S/C43H70N6O8S/c1-10-12-15-22-56-49(41(53)37(28(5)11-2)47-39(52)34-16-13-14-21-48(34)9)35(27(3)4)24-36(57-29(6)50)40-46-33(26-58-40)38(51)45-32(25-43(7,8)42(54)55)23-30-17-19-31(44)20-18-30/h17-20,26-28,32,34-37,42,54-55H,10-16,21-25,44H2,1-9H3,(H,45,51)(H,47,52)/t28-,32-,34+,35+,36+,37-/m0/s1.

What are the key properties of [(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate?

[(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate has a molecular weight of 831.13 g/mol, XLogP of 5.78, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-[4-[[(2S)-1-(4-aminophenyl)-5,5-dihydroxy-4,4-dimethylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl] acetate is sourced from PubChem (CID 162529933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).