4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid

C46H72N8O9S — CID 137361056

About 4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid

4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid (PubChem CID 137361056) has the molecular formula C46H72N8O9S and a molecular weight of 913.20 g/mol. Its IUPAC name is 4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid
• PubChem CID: 137361056
• Molecular Formula: C46H72N8O9S
• Molecular Weight: 913.20 g/mol
• Exact Mass: 912.51
• IUPAC Name: 4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(NC(=O)C(C)NC(=O)C(N)C(C)C)cc2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C46H72N8O9S/c1-13-27(6)38(52-45(62)46(10)19-14-20-53(46)11)43(59)54(12)35(25(2)3)23-36(63-30(9)55)42-51-34(24-64-42)40(57)50-33(21-28(7)44(60)61)22-31-15-17-32(18-16-31)49-39(56)29(8)48-41(58)37(47)26(4)5/h15-18,24-29,33,35-38H,13-14,19-23,47H2,1-12H3,(H,48,58)(H,49,56)(H,50,57)(H,52,62)(H,60,61)/t27?,28?,29?,33?,35?,36?,37?,38?,46-/m1/s1
• InChIKey: HAYRREINHHGJFN-QDEXRUALSA-N
• XLogP: 4.51
• TPSA: 242.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.20
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid?

The IUPAC name of 4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid (CID 137361056) is 4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid.

What is the SMILES notation for 4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid?

The canonical SMILES for 4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid is CCC(C)C(NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(NC(=O)C(C)NC(=O)C(N)C(C)C)cc2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid?

The InChIKey is HAYRREINHHGJFN-QDEXRUALSA-N. The full InChI is InChI=1S/C46H72N8O9S/c1-13-27(6)38(52-45(62)46(10)19-14-20-53(46)11)43(59)54(12)35(25(2)3)23-36(63-30(9)55)42-51-34(24-64-42)40(57)50-33(21-28(7)44(60)61)22-31-15-17-32(18-16-31)49-39(56)29(8)48-41(58)37(47)26(4)5/h15-18,24-29,33,35-38H,13-14,19-23,47H2,1-12H3,(H,48,58)(H,49,56)(H,50,57)(H,52,62)(H,60,61)/t27?,28?,29?,33?,35?,36?,37?,38?,46-/m1/s1.

What are the key properties of 4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid?

4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid has a molecular weight of 913.20 g/mol, XLogP of 4.51, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-acetyloxy-3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 137361056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).