(2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide

C45H69N11O12S — CID 88560344

About (2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 88560344) has the molecular formula C45H69N11O12S and a molecular weight of 988.18 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 88560344
• Molecular Formula: C45H69N11O12S
• Molecular Weight: 988.18 g/mol
• Exact Mass: 987.48
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide
• SMILES: CN1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C45H69N11O12S/c1-56-16-4-5-36(56)44(63)53-34(24-31-25-46-29-51-31)43(62)52-33(23-30-8-10-32(57)11-9-30)42(61)50-13-12-47-39(59)26-67-21-20-66-18-15-49-40(60)27-68-22-19-65-17-14-48-38(58)7-3-2-6-37-41-35(28-69-37)54-45(64)55-41/h8-11,25,29,33-37,41,57H,2-7,12-24,26-28H2,1H3,(H,46,51)(H,47,59)(H,48,58)(H,49,60)(H,50,61)(H,52,62)(H,53,63)(H2,54,55,64)/t33-,34-,35-,36-,37-,41-/m0/s1
• InChIKey: YUROCEDVZJLXQH-MYSNFHFDSA-N
• XLogP: -1.78
• TPSA: 304.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.18
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide (CID 88560344) is (2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide is CN1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?

The InChIKey is YUROCEDVZJLXQH-MYSNFHFDSA-N. The full InChI is InChI=1S/C45H69N11O12S/c1-56-16-4-5-36(56)44(63)53-34(24-31-25-46-29-51-31)43(62)52-33(23-30-8-10-32(57)11-9-30)42(61)50-13-12-47-39(59)26-67-21-20-66-18-15-49-40(60)27-68-22-19-65-17-14-48-38(58)7-3-2-6-37-41-35(28-69-37)54-45(64)55-41/h8-11,25,29,33-37,41,57H,2-7,12-24,26-28H2,1H3,(H,46,51)(H,47,59)(H,48,58)(H,49,60)(H,50,61)(H,52,62)(H,53,63)(H2,54,55,64)/t33-,34-,35-,36-,37-,41-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 988.18 g/mol, XLogP of -1.78, 33 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 88560344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).