tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate

C23H26Cl2N6O5 — CID 164530095

About tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 164530095) has the molecular formula C23H26Cl2N6O5 and a molecular weight of 537.40 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 164530095
• Molecular Formula: C23H26Cl2N6O5
• Molecular Weight: 537.40 g/mol
• Exact Mass: 536.13
• IUPAC Name: tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate
• SMILES: Cc1[nH]c(C(=O)Nc2ccc(-c3n[nH]c(=O)o3)cc2N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(Cl)c1Cl
• InChI: InChI=1S/C23H26Cl2N6O5/c1-11-16(24)17(25)18(26-11)19(32)28-14-6-5-12(20-29-30-22(34)35-20)9-15(14)31-8-7-13(10-31)27-21(33)36-23(2,3)4/h5-6,9,13,26H,7-8,10H2,1-4H3,(H,27,33)(H,28,32)(H,30,34)/t13-/m0/s1
• InChIKey: IGMJNHQAJOQMJA-ZDUSSCGKSA-N
• XLogP: 4.33
• TPSA: 145.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.40
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate (CID 164530095) is tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate is Cc1[nH]c(C(=O)Nc2ccc(-c3n[nH]c(=O)o3)cc2N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(Cl)c1Cl.

What is the InChIKey of tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate?

The InChIKey is IGMJNHQAJOQMJA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26Cl2N6O5/c1-11-16(24)17(25)18(26-11)19(32)28-14-6-5-12(20-29-30-22(34)35-20)9-15(14)31-8-7-13(10-31)27-21(33)36-23(2,3)4/h5-6,9,13,26H,7-8,10H2,1-4H3,(H,27,33)(H,28,32)(H,30,34)/t13-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 537.40 g/mol, XLogP of 4.33, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164530095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).