2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid

C34H43N5O8 — CID 71699751

About 2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid

2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 71699751) has the molecular formula C34H43N5O8 and a molecular weight of 649.75 g/mol. Its IUPAC name is 2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
• PubChem CID: 71699751
• Molecular Formula: C34H43N5O8
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.31
• IUPAC Name: 2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
• SMILES: CC(C)C[C@@H](NC(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C
• InChI: InChI=1S/C34H43N5O8/c1-19(2)14-23(38-33(47)34(3,4)5)30(44)37-24(16-20-10-8-7-9-11-20)29(43)35-17-21-12-13-25-22(15-21)28(42)27(32(46)39(25)6)31(45)36-18-26(40)41/h7-13,15,19,23-24,42H,14,16-18H2,1-6H3,(H,35,43)(H,36,45)(H,37,44)(H,38,47)(H,40,41)/t23-,24-/m1/s1
• InChIKey: TUMQYSAIWJDWPH-DNQXCXABSA-N
• XLogP: 1.98
• TPSA: 195.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid (CID 71699751) is 2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid is CC(C)C[C@@H](NC(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n2C.

What is the InChIKey of 2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?

The InChIKey is TUMQYSAIWJDWPH-DNQXCXABSA-N. The full InChI is InChI=1S/C34H43N5O8/c1-19(2)14-23(38-33(47)34(3,4)5)30(44)37-24(16-20-10-8-7-9-11-20)29(43)35-17-21-12-13-25-22(15-21)28(42)27(32(46)39(25)6)31(45)36-18-26(40)41/h7-13,15,19,23-24,42H,14,16-18H2,1-6H3,(H,35,43)(H,36,45)(H,37,44)(H,38,47)(H,40,41)/t23-,24-/m1/s1.

What are the key properties of 2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid?

2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 649.75 g/mol, XLogP of 1.98, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[[(2R)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]methyl]-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 71699751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).