(3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C30H41N5O6 — CID 123150615

About (3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 123150615) has the molecular formula C30H41N5O6 and a molecular weight of 567.69 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 123150615
• Molecular Formula: C30H41N5O6
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.31
• IUPAC Name: (3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)C(C)(C)C=Cc1ccc2ccc([C@@H](C)O)nc2c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1
• InChI: InChI=1S/C30H41N5O6/c1-17(2)25(26(37)31-18(3)27(38)35-15-7-8-23(34-35)28(39)40)33-29(41)30(5,6)14-13-20-9-10-21-11-12-22(19(4)36)32-24(21)16-20/h9-14,16-19,23,25,34,36H,7-8,15H2,1-6H3,(H,31,37)(H,33,41)(H,39,40)/t18-,19+,23-,25-/m0/s1
• InChIKey: IVXVSTANAHJTNE-IMVQFDEQSA-N
• XLogP: 2.55
• TPSA: 160.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 123150615) is (3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is CC(C)[C@H](NC(=O)C(C)(C)C=Cc1ccc2ccc([C@@H](C)O)nc2c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.

What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is IVXVSTANAHJTNE-IMVQFDEQSA-N. The full InChI is InChI=1S/C30H41N5O6/c1-17(2)25(26(37)31-18(3)27(38)35-15-7-8-23(34-35)28(39)40)33-29(41)30(5,6)14-13-20-9-10-21-11-12-22(19(4)36)32-24(21)16-20/h9-14,16-19,23,25,34,36H,7-8,15H2,1-6H3,(H,31,37)(H,33,41)(H,39,40)/t18-,19+,23-,25-/m0/s1.

What are the key properties of (3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

(3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 567.69 g/mol, XLogP of 2.55, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 123150615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).