[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C39H58N4O5S — CID 157202314

IUPAC[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)C(CC(=O)[C@H]1CCCCN1C)CC1CC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)cs1
InChIInChI=1S/C39H58N4O5S/c1-25(2)19-31(21-28-13-9-8-10-14-28)40-37(46)32-24-49-38(41-32)36(48-27(5)44)23-34(26(3)4)43(7)39(47)30(20-29-16-17-29)22-35(45)33-15-11-12-18-42(33)6/h8-10,13-14,24-26,29-31,33-34,36H,11-12,15-23H2,1-7H3,(H,40,46)/t30?,31-,33-,34-,36-/m1/s1
InChIKeyVZHIVFAQFPQECU-RAYSJPLCSA-N
MW694.98 g/mol
LogP6.87
Rot. Bonds18

About [(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 157202314) has the molecular formula C39H58N4O5S and a molecular weight of 694.98 g/mol. Its IUPAC name is [(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
PubChem CID157202314
Molecular FormulaC39H58N4O5S
Molecular Weight694.98 g/mol
Exact Mass694.41
IUPAC Name[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)C(CC(=O)[C@H]1CCCCN1C)CC1CC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)cs1
InChIInChI=1S/C39H58N4O5S/c1-25(2)19-31(21-28-13-9-8-10-14-28)40-37(46)32-24-49-38(41-32)36(48-27(5)44)23-34(26(3)4)43(7)39(47)30(20-29-16-17-29)22-35(45)33-15-11-12-18-42(33)6/h8-10,13-14,24-26,29-31,33-34,36H,11-12,15-23H2,1-7H3,(H,40,46)/t30?,31-,33-,34-,36-/m1/s1
InChIKeyVZHIVFAQFPQECU-RAYSJPLCSA-N
XLogP6.87
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.98
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The IUPAC name of [(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 157202314) is [(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.
What is the SMILES notation for [(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The canonical SMILES for [(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)C(CC(=O)[C@H]1CCCCN1C)CC1CC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)cs1.
What is the InChIKey of [(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The InChIKey is VZHIVFAQFPQECU-RAYSJPLCSA-N. The full InChI is InChI=1S/C39H58N4O5S/c1-25(2)19-31(21-28-13-9-8-10-14-28)40-37(46)32-24-49-38(41-32)36(48-27(5)44)23-34(26(3)4)43(7)39(47)30(20-29-16-17-29)22-35(45)33-15-11-12-18-42(33)6/h8-10,13-14,24-26,29-31,33-34,36H,11-12,15-23H2,1-7H3,(H,40,46)/t30?,31-,33-,34-,36-/m1/s1.
What are the key properties of [(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
[(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate has a molecular weight of 694.98 g/mol, XLogP of 6.87, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-[[(2R)-2-(cyclopropylmethyl)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxobutanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is sourced from PubChem (CID 157202314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).