[(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate

C27H41N3O4S — CID 130374436

IUPAC[(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate
SMILESC/C=C\C(=C/C)C1CC1NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CCCC)OC(C)=O)n1
InChIInChI=1S/C27H41N3O4S/c1-8-11-13-25(32)30(7)23(17(4)5)15-24(34-18(6)31)27-29-22(16-35-27)26(33)28-21-14-20(21)19(10-3)12-9-2/h9-10,12,16-17,20-21,23-24H,8,11,13-15H2,1-7H3,(H,28,33)/b12-9-,19-10+/t20?,21?,23-,24-/m1/s1
InChIKeySRHCGGYNPRGPLS-JJWMNCQOSA-N
MW503.71 g/mol
LogP5.45
Rot. Bonds13

About [(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate

[(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate (PubChem CID 130374436) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate
PubChem CID130374436
Molecular FormulaC27H41N3O4S
Molecular Weight503.71 g/mol
Exact Mass503.28
IUPAC Name[(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate
SMILESC/C=C\C(=C/C)C1CC1NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CCCC)OC(C)=O)n1
InChIInChI=1S/C27H41N3O4S/c1-8-11-13-25(32)30(7)23(17(4)5)15-24(34-18(6)31)27-29-22(16-35-27)26(33)28-21-14-20(21)19(10-3)12-9-2/h9-10,12,16-17,20-21,23-24H,8,11,13-15H2,1-7H3,(H,28,33)/b12-9-,19-10+/t20?,21?,23-,24-/m1/s1
InChIKeySRHCGGYNPRGPLS-JJWMNCQOSA-N
XLogP5.45
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate?
The IUPAC name of [(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate (CID 130374436) is [(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate.
What is the SMILES notation for [(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate?
The canonical SMILES for [(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate is C/C=C\C(=C/C)C1CC1NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CCCC)OC(C)=O)n1.
What is the InChIKey of [(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate?
The InChIKey is SRHCGGYNPRGPLS-JJWMNCQOSA-N. The full InChI is InChI=1S/C27H41N3O4S/c1-8-11-13-25(32)30(7)23(17(4)5)15-24(34-18(6)31)27-29-22(16-35-27)26(33)28-21-14-20(21)19(10-3)12-9-2/h9-10,12,16-17,20-21,23-24H,8,11,13-15H2,1-7H3,(H,28,33)/b12-9-,19-10+/t20?,21?,23-,24-/m1/s1.
What are the key properties of [(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate?
[(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate has a molecular weight of 503.71 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-[4-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]cyclopropyl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl(pentanoyl)amino]pentyl] acetate is sourced from PubChem (CID 130374436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).