dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate

C50H57F2N5O8 — CID 156697932

About dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate

dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate (PubChem CID 156697932) has the molecular formula C50H57F2N5O8 and a molecular weight of 895.04 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate.

Molecular Properties

• Compound Name: dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate
• PubChem CID: 156697932
• Molecular Formula: C50H57F2N5O8
• Molecular Weight: 895.04 g/mol
• Exact Mass: 894.42
• IUPAC Name: dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate
• SMILES: [2H]N[C@@H](C)C(=O)C(CC(=O)OCc1ccccc1)[C@H](NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C50H57F2N5O8/c1-32(53)46(61)39(26-44(60)64-30-34-16-10-6-11-17-34)45(49(63)65-31-35-18-12-7-13-19-35)55-48(62)41(54)22-23-57(43(59)29-58)47(50(2,3)4)42-24-36(38-25-37(51)20-21-40(38)52)28-56(42)27-33-14-8-5-9-15-33/h5-21,24-25,28,32,39,41,45,47,58H,22-23,26-27,29-31,53-54H2,1-4H3,(H,55,62)/t32-,39?,41-,45-,47-/m0/s1/i/hD
• InChIKey: DIJFTCSMQQGFTN-VNOVFUMISA-N
• XLogP: 6.00
• TPSA: 196.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.04
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate?

The IUPAC name of dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate (CID 156697932) is dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate.

What is the SMILES notation for dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate?

The canonical SMILES for dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate is [2H]N[C@@H](C)C(=O)C(CC(=O)OCc1ccccc1)[C@H](NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate?

The InChIKey is DIJFTCSMQQGFTN-VNOVFUMISA-N. The full InChI is InChI=1S/C50H57F2N5O8/c1-32(53)46(61)39(26-44(60)64-30-34-16-10-6-11-17-34)45(49(63)65-31-35-18-12-7-13-19-35)55-48(62)41(54)22-23-57(43(59)29-58)47(50(2,3)4)42-24-36(38-25-37(51)20-21-40(38)52)28-56(42)27-33-14-8-5-9-15-33/h5-21,24-25,28,32,39,41,45,47,58H,22-23,26-27,29-31,53-54H2,1-4H3,(H,55,62)/t32-,39?,41-,45-,47-/m0/s1/i/hD.

What are the key properties of dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate?

dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate has a molecular weight of 895.04 g/mol, XLogP of 6.00, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[(2S)-2-(deuterioamino)propanoyl]pentanedioate is sourced from PubChem (CID 156697932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).