(2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid

C51H60N2O10Si — CID 69218957

About (2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid

(2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid (PubChem CID 69218957) has the molecular formula C51H60N2O10Si and a molecular weight of 889.13 g/mol. Its IUPAC name is (2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid
• PubChem CID: 69218957
• Molecular Formula: C51H60N2O10Si
• Molecular Weight: 889.13 g/mol
• Exact Mass: 888.40
• IUPAC Name: (2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid
• SMILES: COC(=O)[C@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C(CC[Si](C)(C)C)[C@H](NC(=O)OCc3ccccc3)C(=O)O)c2)ccc1OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C51H60N2O10Si/c1-51(2,3)63-50(58)52-43(48(56)59-4)31-40-29-38(23-25-44(40)60-32-35-17-11-8-12-18-35)39-24-26-45(61-33-36-19-13-9-14-20-36)42(30-39)41(27-28-64(5,6)7)46(47(54)55)53-49(57)62-34-37-21-15-10-16-22-37/h8-26,29-30,41,43,46H,27-28,31-34H2,1-7H3,(H,52,58)(H,53,57)(H,54,55)/t41?,43-,46-/m0/s1
• InChIKey: FJPISCKEHWUGCL-PTMXACDQSA-N
• XLogP: 10.31
• TPSA: 158.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.13
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid?

The IUPAC name of (2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid (CID 69218957) is (2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid.

What is the SMILES notation for (2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid?

The canonical SMILES for (2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid is COC(=O)[C@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C(CC[Si](C)(C)C)[C@H](NC(=O)OCc3ccccc3)C(=O)O)c2)ccc1OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of (2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid?

The InChIKey is FJPISCKEHWUGCL-PTMXACDQSA-N. The full InChI is InChI=1S/C51H60N2O10Si/c1-51(2,3)63-50(58)52-43(48(56)59-4)31-40-29-38(23-25-44(40)60-32-35-17-11-8-12-18-35)39-24-26-45(61-33-36-19-13-9-14-20-36)42(30-39)41(27-28-64(5,6)7)46(47(54)55)53-49(57)62-34-37-21-15-10-16-22-37/h8-26,29-30,41,43,46H,27-28,31-34H2,1-7H3,(H,52,58)(H,53,57)(H,54,55)/t41?,43-,46-/m0/s1.

What are the key properties of (2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid?

(2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid has a molecular weight of 889.13 g/mol, XLogP of 10.31, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-[3-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpentanoic acid is sourced from PubChem (CID 69218957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).