[[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate

C43H72N6O7S — CID 123638426

About [[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate

[[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate (PubChem CID 123638426) has the molecular formula C43H72N6O7S and a molecular weight of 817.15 g/mol. Its IUPAC name is [[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate
• PubChem CID: 123638426
• Molecular Formula: C43H72N6O7S
• Molecular Weight: 817.15 g/mol
• Exact Mass: 816.52
• IUPAC Name: [[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate
• SMILES: CCCC(=O)OCN(C(=O)C(NC(O)C1CCCCN1C)C(C)CC)C(CCc1nc(C(=O)NC(CC2=CC(C)C(O)C=C2)CC(C)C(N)=O)cs1)C(C)(C)CC
• InChI: InChI=1S/C43H72N6O7S/c1-10-15-37(51)56-26-49(42(55)38(27(4)11-2)47-41(54)33-16-13-14-21-48(33)9)35(43(7,8)12-3)19-20-36-46-32(25-57-36)40(53)45-31(23-29(6)39(44)52)24-30-17-18-34(50)28(5)22-30/h17-18,22,25,27-29,31,33-35,38,41,47,50,54H,10-16,19-21,23-24,26H2,1-9H3,(H2,44,52)(H,45,53)
• InChIKey: CQPVWASCQAQFIT-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 187.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.15
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	5
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 [[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate?

The IUPAC name of [[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate (CID 123638426) is [[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate.

What is the SMILES notation for [[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate?

The canonical SMILES for [[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate is CCCC(=O)OCN(C(=O)C(NC(O)C1CCCCN1C)C(C)CC)C(CCc1nc(C(=O)NC(CC2=CC(C)C(O)C=C2)CC(C)C(N)=O)cs1)C(C)(C)CC.

What is the InChIKey of [[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate?

The InChIKey is CQPVWASCQAQFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72N6O7S/c1-10-15-37(51)56-26-49(42(55)38(27(4)11-2)47-41(54)33-16-13-14-21-48(33)9)35(43(7,8)12-3)19-20-36-46-32(25-57-36)40(53)45-31(23-29(6)39(44)52)24-30-17-18-34(50)28(5)22-30/h17-18,22,25,27-29,31,33-35,38,41,47,50,54H,10-16,19-21,23-24,26H2,1-9H3,(H2,44,52)(H,45,53).

What are the key properties of [[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate?

[[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate has a molecular weight of 817.15 g/mol, XLogP of 5.31, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[4-[[5-amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate is sourced from PubChem (CID 123638426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).