[(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C42H63N5O10Si — CID 90240789

About [(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 90240789) has the molecular formula C42H63N5O10Si and a molecular weight of 826.08 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 90240789
• Molecular Formula: C42H63N5O10Si
• Molecular Weight: 826.08 g/mol
• Exact Mass: 825.43
• IUPAC Name: [(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COc1cc(C(=O)N2C=C(c3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)O)C(C)C)cc3)C[C@H]2CO)c(NC(=O)OC(C)(C)C)cc1O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C42H63N5O10Si/c1-23(2)36(46-40(52)53)38(50)43-27(9)37(49)44-30-16-14-28(15-17-30)29-18-31(22-48)47(21-29)39(51)32-19-34(55-13)35(20-33(32)45-41(54)56-42(10,11)12)57-58(24(3)4,25(5)6)26(7)8/h14-17,19-21,23-27,31,36,46,48H,18,22H2,1-13H3,(H,43,50)(H,44,49)(H,45,54)(H,52,53)/t27-,31-,36-/m0/s1
• InChIKey: ZGJWECUITRXQOI-WNLNLAAHSA-N
• XLogP: 7.58
• TPSA: 204.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.08
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 90240789) is [(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is COc1cc(C(=O)N2C=C(c3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)O)C(C)C)cc3)C[C@H]2CO)c(NC(=O)OC(C)(C)C)cc1O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of [(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is ZGJWECUITRXQOI-WNLNLAAHSA-N. The full InChI is InChI=1S/C42H63N5O10Si/c1-23(2)36(46-40(52)53)38(50)43-27(9)37(49)44-30-16-14-28(15-17-30)29-18-31(22-48)47(21-29)39(51)32-19-34(55-13)35(20-33(32)45-41(54)56-42(10,11)12)57-58(24(3)4,25(5)6)26(7)8/h14-17,19-21,23-27,31,36,46,48H,18,22H2,1-13H3,(H,43,50)(H,44,49)(H,45,54)(H,52,53)/t27-,31-,36-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 826.08 g/mol, XLogP of 7.58, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[4-[(2S)-2-(hydroxymethyl)-1-[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tri(propan-2-yl)silyloxybenzoyl]-2,3-dihydropyrrol-4-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 90240789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).