(2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide

C42H60N8O7S2 — CID 59955188

About (2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide

(2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide (PubChem CID 59955188) has the molecular formula C42H60N8O7S2 and a molecular weight of 853.12 g/mol. Its IUPAC name is (2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide
• PubChem CID: 59955188
• Molecular Formula: C42H60N8O7S2
• Molecular Weight: 853.12 g/mol
• Exact Mass: 852.40
• IUPAC Name: (2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)[C@H](CSCC(=O)c1ccc(N=[N+]=[N-])cc1)C(O)O
• InChI: InChI=1S/C42H60N8O7S2/c1-27(2)22-31(32(41(55)56)24-58-26-35(51)29-16-18-30(19-17-29)49-50-43)39(53)46-33(23-28-12-6-5-7-13-28)40(54)45-21-11-4-3-10-20-44-37(52)15-9-8-14-36-38-34(25-59-36)47-42(57)48-38/h5-7,12-13,16-19,27,31-34,36,38,41,55-56H,3-4,8-11,14-15,20-26H2,1-2H3,(H,44,52)(H,45,54)(H,46,53)(H2,47,48,57)/t31-,32+,33+,34?,36?,38?/m1/s1
• InChIKey: AEIBJADSIRYFGP-KVIRTSELSA-N
• XLogP: 5.38
• TPSA: 234.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.12
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide?

The IUPAC name of (2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide (CID 59955188) is (2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide.

What is the SMILES notation for (2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide?

The canonical SMILES for (2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)[C@H](CSCC(=O)c1ccc(N=[N+]=[N-])cc1)C(O)O.

What is the InChIKey of (2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide?

The InChIKey is AEIBJADSIRYFGP-KVIRTSELSA-N. The full InChI is InChI=1S/C42H60N8O7S2/c1-27(2)22-31(32(41(55)56)24-58-26-35(51)29-16-18-30(19-17-29)49-50-43)39(53)46-33(23-28-12-6-5-7-13-28)40(54)45-21-11-4-3-10-20-44-37(52)15-9-8-14-36-38-34(25-59-36)47-42(57)48-38/h5-7,12-13,16-19,27,31-34,36,38,41,55-56H,3-4,8-11,14-15,20-26H2,1-2H3,(H,44,52)(H,45,54)(H,46,53)(H2,47,48,57)/t31-,32+,33+,34?,36?,38?/m1/s1.

What are the key properties of (2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide?

(2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide has a molecular weight of 853.12 g/mol, XLogP of 5.38, 27 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1,1-dihydroxypropan-2-yl]-4-methyl-N-[(2S)-1-oxo-1-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 59955188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).