(3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C31H43N5O5 — CID 134235030

IUPAC(3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCCc1ccc2cnc(/C=C/C(C)(C)C(=O)N(C)C(C(=O)NC(C)C(=O)N3CCC[C@@H](C(=O)O)N3)C(C)C)cc2c1
InChIInChI=1S/C31H43N5O5/c1-8-21-11-12-22-18-32-24(17-23(22)16-21)13-14-31(5,6)30(41)35(7)26(19(2)3)27(37)33-20(4)28(38)36-15-9-10-25(34-36)29(39)40/h11-14,16-20,25-26,34H,8-10,15H2,1-7H3,(H,33,37)(H,39,40)/b14-13+/t20?,25-,26?/m0/s1
InChIKeyBZWQAQPYVACAPT-ZSYAMGHISA-N
MW565.72 g/mol
LogP3.40
Rot. Bonds10

About (3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 134235030) has the molecular formula C31H43N5O5 and a molecular weight of 565.72 g/mol. Its IUPAC name is (3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID134235030
Molecular FormulaC31H43N5O5
Molecular Weight565.72 g/mol
Exact Mass565.33
IUPAC Name(3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESCCc1ccc2cnc(/C=C/C(C)(C)C(=O)N(C)C(C(=O)NC(C)C(=O)N3CCC[C@@H](C(=O)O)N3)C(C)C)cc2c1
InChIInChI=1S/C31H43N5O5/c1-8-21-11-12-22-18-32-24(17-23(22)16-21)13-14-31(5,6)30(41)35(7)26(19(2)3)27(37)33-20(4)28(38)36-15-9-10-25(34-36)29(39)40/h11-14,16-20,25-26,34H,8-10,15H2,1-7H3,(H,33,37)(H,39,40)/b14-13+/t20?,25-,26?/m0/s1
InChIKeyBZWQAQPYVACAPT-ZSYAMGHISA-N
XLogP3.40
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 134235030) is (3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is CCc1ccc2cnc(/C=C/C(C)(C)C(=O)N(C)C(C(=O)NC(C)C(=O)N3CCC[C@@H](C(=O)O)N3)C(C)C)cc2c1.
What is the InChIKey of (3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is BZWQAQPYVACAPT-ZSYAMGHISA-N. The full InChI is InChI=1S/C31H43N5O5/c1-8-21-11-12-22-18-32-24(17-23(22)16-21)13-14-31(5,6)30(41)35(7)26(19(2)3)27(37)33-20(4)28(38)36-15-9-10-25(34-36)29(39)40/h11-14,16-20,25-26,34H,8-10,15H2,1-7H3,(H,33,37)(H,39,40)/b14-13+/t20?,25-,26?/m0/s1.
What are the key properties of (3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
(3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 565.72 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[2-[[(E)-4-(6-ethylisoquinolin-3-yl)-2,2-dimethylbut-3-enoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 134235030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).