ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol

C48H71F2N7O10 — CID 175501285

About ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol

ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol (PubChem CID 175501285) has the molecular formula C48H71F2N7O10 and a molecular weight of 944.13 g/mol. Its IUPAC name is ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol.

Molecular Properties

• Compound Name: ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol
• PubChem CID: 175501285
• Molecular Formula: C48H71F2N7O10
• Molecular Weight: 944.13 g/mol
• Exact Mass: 943.52
• IUPAC Name: ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol
• SMILES: CC(C)(C)OC(=O)CC[C@@H](NC(=O)CCNC(=O)[C@H](CCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@H](N)CC(N)=O)C(=O)OC(C)(C)C.OCCO
• InChI: InChI=1S/C46H65F2N7O8.C2H6O2/c1-44(2,3)40(36-23-29(31-24-30(47)15-16-32(31)48)27-55(36)26-28-13-11-10-12-14-28)51-21-19-34(54-41(59)33(49)25-37(50)56)42(60)52-22-20-38(57)53-35(43(61)63-46(7,8)9)17-18-39(58)62-45(4,5)6;3-1-2-4/h10-16,23-24,27,33-35,40,51H,17-22,25-26,49H2,1-9H3,(H2,50,56)(H,52,60)(H,53,57)(H,54,59);3-4H,1-2H2/t33-,34+,35-,40+;/m1./s1
• InChIKey: YDHMVTAARZVNMX-OCEICDOQSA-N
• XLogP: 3.66
• TPSA: 266.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.13
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol?

The IUPAC name of ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol (CID 175501285) is ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol.

What is the SMILES notation for ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol?

The canonical SMILES for ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol is CC(C)(C)OC(=O)CC[C@@H](NC(=O)CCNC(=O)[C@H](CCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@H](N)CC(N)=O)C(=O)OC(C)(C)C.OCCO.

What is the InChIKey of ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol?

The InChIKey is YDHMVTAARZVNMX-OCEICDOQSA-N. The full InChI is InChI=1S/C46H65F2N7O8.C2H6O2/c1-44(2,3)40(36-23-29(31-24-30(47)15-16-32(31)48)27-55(36)26-28-13-11-10-12-14-28)51-21-19-34(54-41(59)33(49)25-37(50)56)42(60)52-22-20-38(57)53-35(43(61)63-46(7,8)9)17-18-39(58)62-45(4,5)6;3-1-2-4/h10-16,23-24,27,33-35,40,51H,17-22,25-26,49H2,1-9H3,(H2,50,56)(H,52,60)(H,53,57)(H,54,59);3-4H,1-2H2/t33-,34+,35-,40+;/m1./s1.

What are the key properties of ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol?

ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol has a molecular weight of 944.13 g/mol, XLogP of 3.66, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]propanoylamino]pentanedioate;ethane-1,2-diol is sourced from PubChem (CID 175501285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).