(2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid

C44H71N11O16S2 — CID 118855972

About (2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid

(2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid (PubChem CID 118855972) has the molecular formula C44H71N11O16S2 and a molecular weight of 1074.25 g/mol. Its IUPAC name is (2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid
• PubChem CID: 118855972
• Molecular Formula: C44H71N11O16S2
• Molecular Weight: 1074.25 g/mol
• Exact Mass: 1073.45
• IUPAC Name: (2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)N[C@@H](CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)CCN(CC(=O)O)CC(=O)N[C@@H](CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O
• InChI: InChI=1S/C44H71N11O16S2/c56-32(11-3-1-9-30-39-28(24-72-30)49-43(70)51-39)45-13-5-7-26(41(66)67)47-34(58)19-54(22-37(62)63)17-15-53(21-36(60)61)16-18-55(23-38(64)65)20-35(59)48-27(42(68)69)8-6-14-46-33(57)12-4-2-10-31-40-29(25-73-31)50-44(71)52-40/h26-31,39-40H,1-25H2,(H,45,56)(H,46,57)(H,47,58)(H,48,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,49,51,70)(H2,50,52,71)/t26-,27-,28-,29-,30-,31-,39-,40-/m0/s1
• InChIKey: UIAPHZANAWRVNV-XNZSYCRXSA-N
• XLogP: -2.47
• TPSA: 394.88 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.25
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid (CID 118855972) is (2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)N[C@@H](CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)CCN(CC(=O)O)CC(=O)N[C@@H](CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O.

What is the InChIKey of (2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid?

The InChIKey is UIAPHZANAWRVNV-XNZSYCRXSA-N. The full InChI is InChI=1S/C44H71N11O16S2/c56-32(11-3-1-9-30-39-28(24-72-30)49-43(70)51-39)45-13-5-7-26(41(66)67)47-34(58)19-54(22-37(62)63)17-15-53(21-36(60)61)16-18-55(23-38(64)65)20-35(59)48-27(42(68)69)8-6-14-46-33(57)12-4-2-10-31-40-29(25-73-31)50-44(71)52-40/h26-31,39-40H,1-25H2,(H,45,56)(H,46,57)(H,47,58)(H,48,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H2,49,51,70)(H2,50,52,71)/t26-,27-,28-,29-,30-,31-,39-,40-/m0/s1.

What are the key properties of (2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid?

(2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid has a molecular weight of 1074.25 g/mol, XLogP of -2.47, 38 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[2-[2-[[2-[[(1S)-4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-carboxybutyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 118855972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).