ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate

C52H73F2N5O8SSi2 — CID 175290299

About ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate

ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate (PubChem CID 175290299) has the molecular formula C52H73F2N5O8SSi2 and a molecular weight of 1022.42 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate
• PubChem CID: 175290299
• Molecular Formula: C52H73F2N5O8SSi2
• Molecular Weight: 1022.42 g/mol
• Exact Mass: 1021.47
• IUPAC Name: ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate
• SMILES: CCOC(=O)[C@@](CNC(=O)OCc1ccccc1)(NC(=O)CCSCC(=O)N(CCCNC(=O)OCC[Si](C)(C)C)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)[Si](C)(C)C
• InChI: InChI=1S/C52H73F2N5O8SSi2/c1-11-65-48(62)52(70(8,9)10,37-56-50(64)67-35-39-21-16-13-17-22-39)57-45(60)25-29-68-36-46(61)59(27-18-26-55-49(63)66-28-30-69(5,6)7)47(51(2,3)4)44-31-40(42-32-41(53)23-24-43(42)54)34-58(44)33-38-19-14-12-15-20-38/h12-17,19-24,31-32,34,47H,11,18,25-30,33,35-37H2,1-10H3,(H,55,63)(H,56,64)(H,57,60)/t47-,52-/m0/s1
• InChIKey: BPKCSLZIWNPNBS-HWPOXGSQSA-N
• XLogP: 10.20
• TPSA: 157.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.42
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate?

The IUPAC name of ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate (CID 175290299) is ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate.

What is the SMILES notation for ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate?

The canonical SMILES for ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate is CCOC(=O)[C@@](CNC(=O)OCc1ccccc1)(NC(=O)CCSCC(=O)N(CCCNC(=O)OCC[Si](C)(C)C)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)[Si](C)(C)C.

What is the InChIKey of ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate?

The InChIKey is BPKCSLZIWNPNBS-HWPOXGSQSA-N. The full InChI is InChI=1S/C52H73F2N5O8SSi2/c1-11-65-48(62)52(70(8,9)10,37-56-50(64)67-35-39-21-16-13-17-22-39)57-45(60)25-29-68-36-46(61)59(27-18-26-55-49(63)66-28-30-69(5,6)7)47(51(2,3)4)44-31-40(42-32-41(53)23-24-43(42)54)34-58(44)33-38-19-14-12-15-20-38/h12-17,19-24,31-32,34,47H,11,18,25-30,33,35-37H2,1-10H3,(H,55,63)(H,56,64)(H,57,60)/t47-,52-/m0/s1.

What are the key properties of ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate?

ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate has a molecular weight of 1022.42 g/mol, XLogP of 10.20, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(2-trimethylsilylethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoylamino]-3-(phenylmethoxycarbonylamino)-2-trimethylsilylpropanoate is sourced from PubChem (CID 175290299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).