[(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate

C28H42N4O4S — CID 129195707

IUPAC[(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate
SMILES[H]/N=C(/C1=CCCC=C1)[C@@H](C)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)C[C@@H](C)CC)OC(C)=O)n1
InChIInChI=1S/C28H42N4O4S/c1-8-18(4)14-25(34)32(7)23(17(2)3)15-24(36-20(6)33)28-31-22(16-37-28)27(35)30-19(5)26(29)21-12-10-9-11-13-21/h10,12-13,16-19,23-24,29H,8-9,11,14-15H2,1-7H3,(H,30,35)/b29-26+/t18-,19+,23+,24+/m0/s1
InChIKeyCMYVANBZZPIUDS-GBHIRERHSA-N
MW530.74 g/mol
LogP5.47
Rot. Bonds13

About [(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate

[(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate (PubChem CID 129195707) has the molecular formula C28H42N4O4S and a molecular weight of 530.74 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate
PubChem CID129195707
Molecular FormulaC28H42N4O4S
Molecular Weight530.74 g/mol
Exact Mass530.29
IUPAC Name[(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate
SMILES[H]/N=C(/C1=CCCC=C1)[C@@H](C)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)C[C@@H](C)CC)OC(C)=O)n1
InChIInChI=1S/C28H42N4O4S/c1-8-18(4)14-25(34)32(7)23(17(2)3)15-24(36-20(6)33)28-31-22(16-37-28)27(35)30-19(5)26(29)21-12-10-9-11-13-21/h10,12-13,16-19,23-24,29H,8-9,11,14-15H2,1-7H3,(H,30,35)/b29-26+/t18-,19+,23+,24+/m0/s1
InChIKeyCMYVANBZZPIUDS-GBHIRERHSA-N
XLogP5.47
TPSA112.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate?
The IUPAC name of [(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate (CID 129195707) is [(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate.
What is the SMILES notation for [(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate?
The canonical SMILES for [(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate is [H]/N=C(/C1=CCCC=C1)[C@@H](C)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)C[C@@H](C)CC)OC(C)=O)n1.
What is the InChIKey of [(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate?
The InChIKey is CMYVANBZZPIUDS-GBHIRERHSA-N. The full InChI is InChI=1S/C28H42N4O4S/c1-8-18(4)14-25(34)32(7)23(17(2)3)15-24(36-20(6)33)28-31-22(16-37-28)27(35)30-19(5)26(29)21-12-10-9-11-13-21/h10,12-13,16-19,23-24,29H,8-9,11,14-15H2,1-7H3,(H,30,35)/b29-26+/t18-,19+,23+,24+/m0/s1.
What are the key properties of [(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate?
[(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate has a molecular weight of 530.74 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-[4-[[(2R)-1-cyclohexa-1,5-dien-1-yl-1-iminopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 129195707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).