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

C47H60N4O7S — CID 118949908

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

4-[[2-[(1R,3R)-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 118949908) has the molecular formula C47H60N4O7S and a molecular weight of 825.09 g/mol. Its IUPAC name is 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 118949908
• Molecular Formula: C47H60N4O7S
• Molecular Weight: 825.09 g/mol
• Exact Mass: 824.42
• IUPAC Name: 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1
• InChI: InChI=1S/C47H60N4O7S/c1-8-23-57-41(44-49-39(28-59-44)43(52)48-33(24-31(6)46(54)55)25-32-17-11-10-12-18-32)26-40(29(3)4)51(7)45(53)42(30(5)9-2)50-47(56)58-27-38-36-21-15-13-19-34(36)35-20-14-16-22-37(35)38/h10-22,28-31,33,38,40-42H,8-9,23-27H2,1-7H3,(H,48,52)(H,50,56)(H,54,55)/t30-,31?,33?,40+,41+,42-/m0/s1
• InChIKey: ZJKNTYBXQIJRLX-LORZFVRFSA-N
• XLogP: 8.89
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.09
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 118949908) is 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

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

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

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

The InChIKey is ZJKNTYBXQIJRLX-LORZFVRFSA-N. The full InChI is InChI=1S/C47H60N4O7S/c1-8-23-57-41(44-49-39(28-59-44)43(52)48-33(24-31(6)46(54)55)25-32-17-11-10-12-18-32)26-40(29(3)4)51(7)45(53)42(30(5)9-2)50-47(56)58-27-38-36-21-15-13-19-34(36)35-20-14-16-22-37(35)38/h10-22,28-31,33,38,40-42H,8-9,23-27H2,1-7H3,(H,48,52)(H,50,56)(H,54,55)/t30-,31?,33?,40+,41+,42-/m0/s1.

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

4-[[2-[(1R,3R)-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 825.09 g/mol, XLogP of 8.89, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(1R,3R)-3-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 118949908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).