[[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

C41H66N6O7S — CID 166688010

About [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate

[[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (PubChem CID 166688010) has the molecular formula C41H66N6O7S and a molecular weight of 787.08 g/mol. Its IUPAC name is [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• PubChem CID: 166688010
• Molecular Formula: C41H66N6O7S
• Molecular Weight: 787.08 g/mol
• Exact Mass: 786.47
• IUPAC Name: [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](CCc1nc(C(=O)N[C@@H](CC2=CCC(C)(O)C=C2)C[C@H](C)C(N)=O)cs1)C(C)C
• InChI: InChI=1S/C41H66N6O7S/c1-9-13-35(48)54-25-47(40(52)36(27(5)10-2)45-39(51)33-14-11-12-21-46(33)8)32(26(3)4)15-16-34-44-31(24-55-34)38(50)43-30(22-28(6)37(42)49)23-29-17-19-41(7,53)20-18-29/h17-19,24,26-28,30,32-33,36,53H,9-16,20-23,25H2,1-8H3,(H2,42,49)(H,43,50)(H,45,51)/t27?,28-,30+,32+,33+,36-,41?/m0/s1
• InChIKey: BSNMEUGVMNHADC-CSINERKTSA-N
• XLogP: 4.88
• TPSA: 184.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.08
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The IUPAC name of [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate (CID 166688010) is [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate.

What is the SMILES notation for [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The canonical SMILES for [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is CCCC(=O)OCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](CCc1nc(C(=O)N[C@@H](CC2=CCC(C)(O)C=C2)C[C@H](C)C(N)=O)cs1)C(C)C.

What is the InChIKey of [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

The InChIKey is BSNMEUGVMNHADC-CSINERKTSA-N. The full InChI is InChI=1S/C41H66N6O7S/c1-9-13-35(48)54-25-47(40(52)36(27(5)10-2)45-39(51)33-14-11-12-21-46(33)8)32(26(3)4)15-16-34-44-31(24-55-34)38(50)43-30(22-28(6)37(42)49)23-29-17-19-41(7,53)20-18-29/h17-19,24,26-28,30,32-33,36,53H,9-16,20-23,25H2,1-8H3,(H2,42,49)(H,43,50)(H,45,51)/t27?,28-,30+,32+,33+,36-,41?/m0/s1.

What are the key properties of [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate?

[[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate has a molecular weight of 787.08 g/mol, XLogP of 4.88, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R)-1-[4-[[(2R,4S)-5-amino-1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]methyl butanoate is sourced from PubChem (CID 166688010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).