4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide

C25H32N6O4S — CID 162759853

IUPAC4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)C(C)C)sc1C(=O)NC[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIInChI=1S/C25H32N6O4S/c1-14(2)21(32)29-25-27-16(4)20(36-25)23(34)26-12-15(3)22(33)28-19-18-9-6-5-8-17(18)13-30-10-7-11-31(30)24(19)35/h5-6,8-9,14-15,19H,7,10-13H2,1-4H3,(H,26,34)(H,28,33)(H,27,29,32)/t15-,19+/m1/s1
InChIKeyFRBVYOSRVABBQS-BEFAXECRSA-N
MW512.64 g/mol
LogP2.23
Rot. Bonds7

About 4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide

4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide (PubChem CID 162759853) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide
PubChem CID162759853
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC Name4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)C(C)C)sc1C(=O)NC[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIInChI=1S/C25H32N6O4S/c1-14(2)21(32)29-25-27-16(4)20(36-25)23(34)26-12-15(3)22(33)28-19-18-9-6-5-8-17(18)13-30-10-7-11-31(30)24(19)35/h5-6,8-9,14-15,19H,7,10-13H2,1-4H3,(H,26,34)(H,28,33)(H,27,29,32)/t15-,19+/m1/s1
InChIKeyFRBVYOSRVABBQS-BEFAXECRSA-N
XLogP2.23
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide (CID 162759853) is 4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)C(C)C)sc1C(=O)NC[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21.
What is the InChIKey of 4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is FRBVYOSRVABBQS-BEFAXECRSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-14(2)21(32)29-25-27-16(4)20(36-25)23(34)26-12-15(3)22(33)28-19-18-9-6-5-8-17(18)13-30-10-7-11-31(30)24(19)35/h5-6,8-9,14-15,19H,7,10-13H2,1-4H3,(H,26,34)(H,28,33)(H,27,29,32)/t15-,19+/m1/s1.
What are the key properties of 4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide?
4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 512.64 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2R)-2-methyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162759853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).