2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid

C39H40N6O4S — CID 139338425

About 2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid

2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid (PubChem CID 139338425) has the molecular formula C39H40N6O4S and a molecular weight of 688.85 g/mol. Its IUPAC name is 2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid
• PubChem CID: 139338425
• Molecular Formula: C39H40N6O4S
• Molecular Weight: 688.85 g/mol
• Exact Mass: 688.28
• IUPAC Name: 2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid
• SMILES: Cc1c(-c2nc3cc(CN4CC[C@@H](CC(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CNC(C)C)C3)c1C
• InChI: InChI=1S/C39H40N6O4S/c1-22(2)41-17-35(46)45-20-33-34(21-45)50-39(43-33)31-10-6-8-29(24(31)4)28-7-5-9-30(23(28)3)38-42-32-14-26(13-27(16-40)37(32)49-38)19-44-12-11-25(18-44)15-36(47)48/h5-10,13-14,22,25,41H,11-12,15,17-21H2,1-4H3,(H,47,48)/t25-/m0/s1
• InChIKey: AQKKMVXMTUSDJA-VWLOTQADSA-N
• XLogP: 6.91
• TPSA: 135.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.85
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid (CID 139338425) is 2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid is Cc1c(-c2nc3cc(CN4CC[C@@H](CC(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CNC(C)C)C3)c1C.

What is the InChIKey of 2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid?

The InChIKey is AQKKMVXMTUSDJA-VWLOTQADSA-N. The full InChI is InChI=1S/C39H40N6O4S/c1-22(2)41-17-35(46)45-20-33-34(21-45)50-39(43-33)31-10-6-8-29(24(31)4)28-7-5-9-30(23(28)3)38-42-32-14-26(13-27(16-40)37(32)49-38)19-44-12-11-25(18-44)15-36(47)48/h5-10,13-14,22,25,41H,11-12,15,17-21H2,1-4H3,(H,47,48)/t25-/m0/s1.

What are the key properties of 2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid?

2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 688.85 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 139338425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).