methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate

C31H43N5O6 — CID 118175674

About methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate

methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate (PubChem CID 118175674) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate
• PubChem CID: 118175674
• Molecular Formula: C31H43N5O6
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.32
• IUPAC Name: methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate
• SMILES: COC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)NC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)N3)nc2c1
• InChI: InChI=1S/C31H43N5O6/c1-18(2)26(37)28(39)33-20(4)29(40)36-16-8-9-24(35-36)27(38)32-19(3)23-13-12-22-11-10-21(17-25(22)34-23)14-15-31(5,6)30(41)42-7/h10-15,17-20,24,26,35,37H,8-9,16H2,1-7H3,(H,32,38)(H,33,39)/b15-14+/t19-,20+,24+,26+/m1/s1
• InChIKey: BLISFQVTEPSCGO-AVMNTGONSA-N
• XLogP: 2.64
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate?

The IUPAC name of methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate (CID 118175674) is methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate.

What is the SMILES notation for methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate?

The canonical SMILES for methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate is COC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)NC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](O)C(C)C)N3)nc2c1.

What is the InChIKey of methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate?

The InChIKey is BLISFQVTEPSCGO-AVMNTGONSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-18(2)26(37)28(39)33-20(4)29(40)36-16-8-9-24(35-36)27(38)32-19(3)23-13-12-22-11-10-21(17-25(22)34-23)14-15-31(5,6)30(41)42-7/h10-15,17-20,24,26,35,37H,8-9,16H2,1-7H3,(H,32,38)(H,33,39)/b15-14+/t19-,20+,24+,26+/m1/s1.

What are the key properties of methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate?

methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate has a molecular weight of 581.71 g/mol, XLogP of 2.64, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate is sourced from PubChem (CID 118175674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).