4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C48H60N4O8S — CID 137407091

About 4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 137407091) has the molecular formula C48H60N4O8S and a molecular weight of 853.10 g/mol. Its IUPAC name is 4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 137407091
• Molecular Formula: C48H60N4O8S
• Molecular Weight: 853.10 g/mol
• Exact Mass: 852.41
• IUPAC Name: 4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)C(CC(OC(=O)C(C)C)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C48H60N4O8S/c1-9-30(6)42(51-48(58)59-26-38-36-21-15-13-19-34(36)35-20-14-16-22-37(35)38)45(54)52(8)40(28(2)3)25-41(60-47(57)29(4)5)44-50-39(27-61-44)43(53)49-33(23-31(7)46(55)56)24-32-17-11-10-12-18-32/h10-22,27-31,33,38,40-42H,9,23-26H2,1-8H3,(H,49,53)(H,51,58)(H,55,56)
• InChIKey: DWQQKZJQWVQRGP-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.10
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of 4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 137407091) is 4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for 4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for 4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)C(CC(OC(=O)C(C)C)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is DWQQKZJQWVQRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N4O8S/c1-9-30(6)42(51-48(58)59-26-38-36-21-15-13-19-34(36)35-20-14-16-22-37(35)38)45(54)52(8)40(28(2)3)25-41(60-47(57)29(4)5)44-50-39(27-61-44)43(53)49-33(23-31(7)46(55)56)24-32-17-11-10-12-18-32/h10-22,27-31,33,38,40-42H,9,23-26H2,1-8H3,(H,49,53)(H,51,58)(H,55,56).

What are the key properties of 4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 853.10 g/mol, XLogP of 8.66, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 137407091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).