[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid

C₃₆H₄₀N₄O₆ — CID 66667521

About [(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid

[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid (PubChem CID 66667521) has the molecular formula C₃₆H₄₀N₄O₆ and a molecular weight of 624.74 g/mol. Its IUPAC name is [(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid
• PubChem CID: 66667521
• Molecular Formula: C₃₆H₄₀N₄O₆
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.29
• IUPAC Name: [(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid
• SMILES: Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](CCCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)(C)C)NC(=O)O)ccc12
• InChI: InChI=1S/C36H40N4O6/c1-21-18-32(41)38-30-19-22(16-17-23(21)30)37-33(42)29(39-34(43)44)14-9-15-31(36(2,3)4)40-35(45)46-20-28-26-12-7-5-10-24(26)25-11-6-8-13-27(25)28/h5-8,10-13,16-19,28-29,31,39H,9,14-15,20H2,1-4H3,(H,37,42)(H,38,41)(H,40,45)(H,43,44)/t29-,31?/m0/s1
• InChIKey: FQXSFIVWWQYKHS-QHSFNAQHSA-N
• XLogP: 6.53
• TPSA: 149.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid?

The IUPAC name of [(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid (CID 66667521) is [(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid is Cc1cc(=O)[nH]c2cc(NC(=O)[C@H](CCCC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)(C)C)NC(=O)O)ccc12.

What is the InChIKey of [(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid?

The InChIKey is FQXSFIVWWQYKHS-QHSFNAQHSA-N. The full InChI is InChI=1S/C36H40N4O6/c1-21-18-32(41)38-30-19-22(16-17-23(21)30)37-33(42)29(39-34(43)44)14-9-15-31(36(2,3)4)40-35(45)46-20-28-26-12-7-5-10-24(26)25-11-6-8-13-27(25)28/h5-8,10-13,16-19,28-29,31,39H,9,14-15,20H2,1-4H3,(H,37,42)(H,38,41)(H,40,45)(H,43,44)/t29-,31?/m0/s1.

What are the key properties of [(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid?

[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid has a molecular weight of 624.74 g/mol, XLogP of 6.53, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-7,7-dimethyl-1-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-1-oxooctan-2-yl]carbamic acid is sourced from PubChem (CID 66667521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66667521 — identifiers, structure, computed properties (public domain)

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