[[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate

C48H75N5O8S — CID 167585944

About [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate

[[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate (PubChem CID 167585944) has the molecular formula C48H75N5O8S and a molecular weight of 882.22 g/mol. Its IUPAC name is [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate
• PubChem CID: 167585944
• Molecular Formula: C48H75N5O8S
• Molecular Weight: 882.22 g/mol
• Exact Mass: 881.53
• IUPAC Name: [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate
• SMILES: CC[C@H](C)C(NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)C(C)(C)C)cs1)C(C)C
• InChI: InChI=1S/C48H75N5O8S/c1-14-32(7)42(51-45(58)38-17-15-16-22-52(38)13)47(59)53(28-60-41(55)23-29(2)3)39(30(4)5)26-40(61-34(9)54)46-50-37(27-62-46)44(57)49-36(24-33(8)43(56)48(10,11)12)25-35-20-18-31(6)19-21-35/h18-21,27,29-30,32-33,36,38-40,42H,14-17,22-26,28H2,1-13H3,(H,49,57)(H,51,58)/t32-,33-,36+,38+,39+,40+,42?/m0/s1
• InChIKey: HUMUHCIAYUUEPN-CWRTWXFLSA-N
• XLogP: 7.84
• TPSA: 164.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.22
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate?

The IUPAC name of [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate (CID 167585944) is [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate.

What is the SMILES notation for [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate?

The canonical SMILES for [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate is CC[C@H](C)C(NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(C)cc2)C[C@H](C)C(=O)C(C)(C)C)cs1)C(C)C.

What is the InChIKey of [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate?

The InChIKey is HUMUHCIAYUUEPN-CWRTWXFLSA-N. The full InChI is InChI=1S/C48H75N5O8S/c1-14-32(7)42(51-45(58)38-17-15-16-22-52(38)13)47(59)53(28-60-41(55)23-29(2)3)39(30(4)5)26-40(61-34(9)54)46-50-37(27-62-46)44(57)49-36(24-33(8)43(56)48(10,11)12)25-35-20-18-31(6)19-21-35/h18-21,27,29-30,32-33,36,38-40,42H,14-17,22-26,28H2,1-13H3,(H,49,57)(H,51,58)/t32-,33-,36+,38+,39+,40+,42?/m0/s1.

What are the key properties of [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate?

[[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate has a molecular weight of 882.22 g/mol, XLogP of 7.84, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,3R)-1-acetyloxy-4-methyl-1-[4-[[(2R,4S)-4,6,6-trimethyl-1-(4-methylphenyl)-5-oxoheptan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentan-3-yl]-[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl 3-methylbutanoate is sourced from PubChem (CID 167585944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).