[(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate

C32H41N7O5 — CID 118547873

IUPAC[(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate
SMILESC/C=C/c1ccc2ccc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](Cn4cccn4)NC(=O)[C@@H](NC(C)=O)C(C)C)N3)nc2c1
InChIInChI=1S/C32H41N7O5/c1-6-9-23-11-12-24-13-14-25(35-27(24)18-23)21(4)44-32(43)26-10-7-17-39(37-26)31(42)28(19-38-16-8-15-33-38)36-30(41)29(20(2)3)34-22(5)40/h6,8-9,11-16,18,20-21,26,28-29,37H,7,10,17,19H2,1-5H3,(H,34,40)(H,36,41)/b9-6+/t21-,26+,28+,29+/m1/s1
InChIKeyCHZHIVNSUAYVEC-JNZWYNFUSA-N
MW603.72 g/mol
LogP2.91
Rot. Bonds11

About [(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate

[(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate (PubChem CID 118547873) has the molecular formula C32H41N7O5 and a molecular weight of 603.72 g/mol. Its IUPAC name is [(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate
PubChem CID118547873
Molecular FormulaC32H41N7O5
Molecular Weight603.72 g/mol
Exact Mass603.32
IUPAC Name[(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate
SMILESC/C=C/c1ccc2ccc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](Cn4cccn4)NC(=O)[C@@H](NC(C)=O)C(C)C)N3)nc2c1
InChIInChI=1S/C32H41N7O5/c1-6-9-23-11-12-24-13-14-25(35-27(24)18-23)21(4)44-32(43)26-10-7-17-39(37-26)31(42)28(19-38-16-8-15-33-38)36-30(41)29(20(2)3)34-22(5)40/h6,8-9,11-16,18,20-21,26,28-29,37H,7,10,17,19H2,1-5H3,(H,34,40)(H,36,41)/b9-6+/t21-,26+,28+,29+/m1/s1
InChIKeyCHZHIVNSUAYVEC-JNZWYNFUSA-N
XLogP2.91
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate?
The IUPAC name of [(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate (CID 118547873) is [(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate.
What is the SMILES notation for [(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate?
The canonical SMILES for [(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate is C/C=C/c1ccc2ccc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](Cn4cccn4)NC(=O)[C@@H](NC(C)=O)C(C)C)N3)nc2c1.
What is the InChIKey of [(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate?
The InChIKey is CHZHIVNSUAYVEC-JNZWYNFUSA-N. The full InChI is InChI=1S/C32H41N7O5/c1-6-9-23-11-12-24-13-14-25(35-27(24)18-23)21(4)44-32(43)26-10-7-17-39(37-26)31(42)28(19-38-16-8-15-33-38)36-30(41)29(20(2)3)34-22(5)40/h6,8-9,11-16,18,20-21,26,28-29,37H,7,10,17,19H2,1-5H3,(H,34,40)(H,36,41)/b9-6+/t21-,26+,28+,29+/m1/s1.
What are the key properties of [(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate?
[(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate has a molecular weight of 603.72 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[7-[(E)-prop-1-enyl]quinolin-2-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-pyrazol-1-ylpropanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 118547873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).