(2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid

C38H52F2N4O7SSi — CID 146876396

About (2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid

(2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid (PubChem CID 146876396) has the molecular formula C38H52F2N4O7SSi and a molecular weight of 775.00 g/mol. Its IUPAC name is (2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid
• PubChem CID: 146876396
• Molecular Formula: C38H52F2N4O7SSi
• Molecular Weight: 775.00 g/mol
• Exact Mass: 774.33
• IUPAC Name: (2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(=O)OCC[Si](C)(C)C)C(=O)O)C(=O)CSCCC(N)C(=O)O
• InChI: InChI=1S/C38H52F2N4O7SSi/c1-38(2,3)34(32-20-26(28-21-27(39)12-13-29(28)40)23-43(32)22-25-10-8-7-9-11-25)44(33(45)24-52-18-15-30(41)35(46)47)16-14-31(36(48)49)42-37(50)51-17-19-53(4,5)6/h7-13,20-21,23,30-31,34H,14-19,22,24,41H2,1-6H3,(H,42,50)(H,46,47)(H,48,49)/t30?,31-,34-/m0/s1
• InChIKey: SQPHVVDPRXAXNA-YFEPOZTLSA-N
• XLogP: 6.84
• TPSA: 164.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.00
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid?

The IUPAC name of (2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid (CID 146876396) is (2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid.

What is the SMILES notation for (2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid?

The canonical SMILES for (2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(=O)OCC[Si](C)(C)C)C(=O)O)C(=O)CSCCC(N)C(=O)O.

What is the InChIKey of (2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid?

The InChIKey is SQPHVVDPRXAXNA-YFEPOZTLSA-N. The full InChI is InChI=1S/C38H52F2N4O7SSi/c1-38(2,3)34(32-20-26(28-21-27(39)12-13-29(28)40)23-43(32)22-25-10-8-7-9-11-25)44(33(45)24-52-18-15-30(41)35(46)47)16-14-31(36(48)49)42-37(50)51-17-19-53(4,5)6/h7-13,20-21,23,30-31,34H,14-19,22,24,41H2,1-6H3,(H,42,50)(H,46,47)(H,48,49)/t30?,31-,34-/m0/s1.

What are the key properties of (2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid?

(2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid has a molecular weight of 775.00 g/mol, XLogP of 6.84, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[2-(3-amino-3-carboxypropyl)sulfanylacetyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-(2-trimethylsilylethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 146876396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).