tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate

C32H35N5O4S — CID 160932956

About tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate

tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate (PubChem CID 160932956) has the molecular formula C32H35N5O4S and a molecular weight of 585.73 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate
• PubChem CID: 160932956
• Molecular Formula: C32H35N5O4S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.24
• IUPAC Name: tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate
• SMILES: CC(C)(C)OC(=O)C[C@H]1CCN(Cc2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)C1
• InChI: InChI=1S/C32H35N5O4S/c1-32(2,3)41-26(38)16-21-14-15-37(19-21)18-20-8-10-23(11-9-20)29(40)36-30-27(28(33)39)35-31(42-30)34-25-13-12-22-6-4-5-7-24(22)17-25/h4-13,17,21H,14-16,18-19H2,1-3H3,(H2,33,39)(H,34,35)(H,36,40)/t21-/m1/s1
• InChIKey: STMPREOZCDKSDO-OAQYLSRUSA-N
• XLogP: 5.94
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate (CID 160932956) is tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate is CC(C)(C)OC(=O)C[C@H]1CCN(Cc2ccc(C(=O)Nc3sc(Nc4ccc5ccccc5c4)nc3C(N)=O)cc2)C1.

What is the InChIKey of tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate?

The InChIKey is STMPREOZCDKSDO-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-32(2,3)41-26(38)16-21-14-15-37(19-21)18-20-8-10-23(11-9-20)29(40)36-30-27(28(33)39)35-31(42-30)34-25-13-12-22-6-4-5-7-24(22)17-25/h4-13,17,21H,14-16,18-19H2,1-3H3,(H2,33,39)(H,34,35)(H,36,40)/t21-/m1/s1.

What are the key properties of tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate?

tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate has a molecular weight of 585.73 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3R)-1-[[4-[[4-carbamoyl-2-(naphthalen-2-ylamino)-1,3-thiazol-5-yl]carbamoyl]phenyl]methyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 160932956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).