(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide

C42H72N10O11Si — CID 169013535

About (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide

(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide (PubChem CID 169013535) has the molecular formula C42H72N10O11Si and a molecular weight of 921.18 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide
• PubChem CID: 169013535
• Molecular Formula: C42H72N10O11Si
• Molecular Weight: 921.18 g/mol
• Exact Mass: 920.52
• IUPAC Name: (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide
• SMILES: CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(-n2ccnc2CO[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C42H72N10O11Si/c1-32(2)38(50-37(53)14-19-57-21-23-59-25-27-61-29-30-62-28-26-60-24-22-58-20-17-47-51-44)40(55)49-35(9-8-15-46-41(43)56)39(54)48-33-10-12-34(13-11-33)52-18-16-45-36(52)31-63-64(6,7)42(3,4)5/h10-13,16,18,32,35,38H,8-9,14-15,17,19-31H2,1-7H3,(H,48,54)(H,49,55)(H,50,53)(H3,43,46,56)/t35-,38-/m0/s1
• InChIKey: OAASJUSRJXSCKG-LFGICVIVSA-N
• XLogP: 4.21
• TPSA: 273.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.18
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide (CID 169013535) is (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(-n2ccnc2CO[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide?

The InChIKey is OAASJUSRJXSCKG-LFGICVIVSA-N. The full InChI is InChI=1S/C42H72N10O11Si/c1-32(2)38(50-37(53)14-19-57-21-23-59-25-27-61-29-30-62-28-26-60-24-22-58-20-17-47-51-44)40(55)49-35(9-8-15-46-41(43)56)39(54)48-33-10-12-34(13-11-33)52-18-16-45-36(52)31-63-64(6,7)42(3,4)5/h10-13,16,18,32,35,38H,8-9,14-15,17,19-31H2,1-7H3,(H,48,54)(H,49,55)(H,50,53)(H3,43,46,56)/t35-,38-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide?

(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide has a molecular weight of 921.18 g/mol, XLogP of 4.21, 35 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide is sourced from PubChem (CID 169013535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).