tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C29H35N5O4S — CID 10745242

About tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 10745242) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 10745242
• Molecular Formula: C29H35N5O4S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.24
• IUPAC Name: tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H35N5O4S/c1-29(2,3)38-28(37)33-24(23(19-11-6-4-7-12-19)20-13-8-5-9-14-20)26(36)34-16-10-15-22(34)25(35)31-17-21-18-39-27(30)32-21/h4-9,11-14,18,22-24H,10,15-17H2,1-3H3,(H2,30,32)(H,31,35)(H,33,37)/t22-,24+/m0/s1
• InChIKey: ZYDZQUONGVZJLJ-LADGPHEKSA-N
• XLogP: 4.06
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 10745242) is tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is ZYDZQUONGVZJLJ-LADGPHEKSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-29(2,3)38-28(37)33-24(23(19-11-6-4-7-12-19)20-13-8-5-9-14-20)26(36)34-16-10-15-22(34)25(35)31-17-21-18-39-27(30)32-21/h4-9,11-14,18,22-24H,10,15-17H2,1-3H3,(H2,30,32)(H,31,35)(H,33,37)/t22-,24+/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 549.70 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 10745242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).