4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid

C57H71F2N5O10SSi — CID 140836152

About 4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid

4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid (PubChem CID 140836152) has the molecular formula C57H71F2N5O10SSi and a molecular weight of 1084.37 g/mol. Its IUPAC name is 4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid
• PubChem CID: 140836152
• Molecular Formula: C57H71F2N5O10SSi
• Molecular Weight: 1084.37 g/mol
• Exact Mass: 1083.47
• IUPAC Name: 4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCC[Si](C)(C)C)C(=O)CSCCC(NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C57H71F2N5O10SSi/c1-57(2,3)52(49-33-43(45-34-44(58)23-24-46(45)59)36-63(49)35-40-17-10-7-11-18-40)64(29-16-28-60-55(70)72-30-32-76(4,5)6)50(65)39-75-31-27-48(54(68)69)61-53(67)47(62-56(71)74-38-42-21-14-9-15-22-42)25-26-51(66)73-37-41-19-12-8-13-20-41/h7-15,17-24,33-34,36,47-48,52H,16,25-32,35,37-39H2,1-6H3,(H,60,70)(H,61,67)(H,62,71)(H,68,69)/t47-,48?,52-/m0/s1
• InChIKey: VZDHKKCBESOFKD-GGQNJXPXSA-N
• XLogP: 10.36
• TPSA: 194.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.37
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid?

The IUPAC name of 4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid (CID 140836152) is 4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid.

What is the SMILES notation for 4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid?

The canonical SMILES for 4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCC[Si](C)(C)C)C(=O)CSCCC(NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.

What is the InChIKey of 4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid?

The InChIKey is VZDHKKCBESOFKD-GGQNJXPXSA-N. The full InChI is InChI=1S/C57H71F2N5O10SSi/c1-57(2,3)52(49-33-43(45-34-44(58)23-24-46(45)59)36-63(49)35-40-17-10-7-11-18-40)64(29-16-28-60-55(70)72-30-32-76(4,5)6)50(65)39-75-31-27-48(54(68)69)61-53(67)47(62-56(71)74-38-42-21-14-9-15-22-42)25-26-51(66)73-37-41-19-12-8-13-20-41/h7-15,17-24,33-34,36,47-48,52H,16,25-32,35,37-39H2,1-6H3,(H,60,70)(H,61,67)(H,62,71)(H,68,69)/t47-,48?,52-/m0/s1.

What are the key properties of 4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid?

4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid has a molecular weight of 1084.37 g/mol, XLogP of 10.36, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanyl-2-[[(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoic acid is sourced from PubChem (CID 140836152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).