(2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide

C38H47N5O5 — CID 58287779

About (2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 58287779) has the molecular formula C38H47N5O5 and a molecular weight of 653.82 g/mol. Its IUPAC name is (2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 58287779
• Molecular Formula: C38H47N5O5
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.36
• IUPAC Name: (2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CO[C@H](C)[C@H](C)C(=O)N1CCC[C@H]1C(=O)Nc1noc2cc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)C4)cc3)ccc12
• InChI: InChI=1S/C38H47N5O5/c1-22(2)23(3)37(45)42-17-7-9-32(42)31-19-29(21-39-31)27-13-11-26(12-14-27)28-15-16-30-34(20-28)48-41-35(30)40-36(44)33-10-8-18-43(33)38(46)24(4)25(5)47-6/h11-16,20-25,32-33H,7-10,17-19H2,1-6H3,(H,40,41,44)/t23-,24-,25+,32-,33-/m0/s1
• InChIKey: YAWPCWBCDIISCM-MDHVEBNKSA-N
• XLogP: 6.56
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide (CID 58287779) is (2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide is CO[C@H](C)[C@H](C)C(=O)N1CCC[C@H]1C(=O)Nc1noc2cc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)C4)cc3)ccc12.

What is the InChIKey of (2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is YAWPCWBCDIISCM-MDHVEBNKSA-N. The full InChI is InChI=1S/C38H47N5O5/c1-22(2)23(3)37(45)42-17-7-9-32(42)31-19-29(21-39-31)27-13-11-26(12-14-27)28-15-16-30-34(20-28)48-41-35(30)40-36(44)33-10-8-18-43(33)38(46)24(4)25(5)47-6/h11-16,20-25,32-33H,7-10,17-19H2,1-6H3,(H,40,41,44)/t23-,24-,25+,32-,33-/m0/s1.

What are the key properties of (2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 653.82 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-1,2-benzoxazol-3-yl]-1-[(2S,3R)-3-methoxy-2-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58287779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).