(4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C28H42N6O12S — CID 133124986

About (4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 133124986) has the molecular formula C28H42N6O12S and a molecular weight of 686.74 g/mol. Its IUPAC name is (4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 133124986
• Molecular Formula: C28H42N6O12S
• Molecular Weight: 686.74 g/mol
• Exact Mass: 686.26
• IUPAC Name: (4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)N[C@@H](C=O)CC(=O)O
• InChI: InChI=1S/C28H42N6O12S/c1-13(2)23(27(45)29-14(11-35)9-21(39)40)33-25(43)15(7-8-20(37)38)31-26(44)16(10-22(41)42)30-19(36)6-4-3-5-18-24-17(12-47-18)32-28(46)34-24/h11,13-18,23-24H,3-10,12H2,1-2H3,(H,29,45)(H,30,36)(H,31,44)(H,33,43)(H,37,38)(H,39,40)(H,41,42)(H2,32,34,46)/t14-,15-,16-,17-,18-,23-,24-/m1/s1
• InChIKey: NOYOANDLKBWUGA-AKEAXOGSSA-N
• XLogP: -1.68
• TPSA: 286.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 133124986) is (4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)N[C@@H](C=O)CC(=O)O.

What is the InChIKey of (4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NOYOANDLKBWUGA-AKEAXOGSSA-N. The full InChI is InChI=1S/C28H42N6O12S/c1-13(2)23(27(45)29-14(11-35)9-21(39)40)33-25(43)15(7-8-20(37)38)31-26(44)16(10-22(41)42)30-19(36)6-4-3-5-18-24-17(12-47-18)32-28(46)34-24/h11,13-18,23-24H,3-10,12H2,1-2H3,(H,29,45)(H,30,36)(H,31,44)(H,33,43)(H,37,38)(H,39,40)(H,41,42)(H2,32,34,46)/t14-,15-,16-,17-,18-,23-,24-/m1/s1.

What are the key properties of (4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 686.74 g/mol, XLogP of -1.68, 21 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2R)-2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-carboxypropanoyl]amino]-5-[[(2R)-1-[[(2R)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 133124986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).