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

C27H34N6O4S — CID 170520195

IUPAC2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide
SMILESCc1nc(C(=O)N(C[C@H](C(=O)N[C@@H]2C(=O)N3CCCN3Cc3ccccc32)C2CC2)C(C)C)sc1C(N)=O
InChIInChI=1S/C27H34N6O4S/c1-15(2)32(27(37)25-29-16(3)22(38-25)23(28)34)14-20(17-9-10-17)24(35)30-21-19-8-5-4-7-18(19)13-31-11-6-12-33(31)26(21)36/h4-5,7-8,15,17,20-21H,6,9-14H2,1-3H3,(H2,28,34)(H,30,35)/t20-,21-/m0/s1
InChIKeyKSCHNDIFNAJKCA-SFTDATJTSA-N
MW538.67 g/mol
LogP2.25
Rot. Bonds8

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

2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide (PubChem CID 170520195) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide
PubChem CID170520195
Molecular FormulaC27H34N6O4S
Molecular Weight538.67 g/mol
Exact Mass538.24
IUPAC Name2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide
SMILESCc1nc(C(=O)N(C[C@H](C(=O)N[C@@H]2C(=O)N3CCCN3Cc3ccccc32)C2CC2)C(C)C)sc1C(N)=O
InChIInChI=1S/C27H34N6O4S/c1-15(2)32(27(37)25-29-16(3)22(38-25)23(28)34)14-20(17-9-10-17)24(35)30-21-19-8-5-4-7-18(19)13-31-11-6-12-33(31)26(21)36/h4-5,7-8,15,17,20-21H,6,9-14H2,1-3H3,(H2,28,34)(H,30,35)/t20-,21-/m0/s1
InChIKeyKSCHNDIFNAJKCA-SFTDATJTSA-N
XLogP2.25
TPSA128.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide?
The IUPAC name of 2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide (CID 170520195) is 2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide?
The canonical SMILES for 2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide is Cc1nc(C(=O)N(C[C@H](C(=O)N[C@@H]2C(=O)N3CCCN3Cc3ccccc32)C2CC2)C(C)C)sc1C(N)=O.
What is the InChIKey of 2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide?
The InChIKey is KSCHNDIFNAJKCA-SFTDATJTSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-15(2)32(27(37)25-29-16(3)22(38-25)23(28)34)14-20(17-9-10-17)24(35)30-21-19-8-5-4-7-18(19)13-31-11-6-12-33(31)26(21)36/h4-5,7-8,15,17,20-21H,6,9-14H2,1-3H3,(H2,28,34)(H,30,35)/t20-,21-/m0/s1.
What are the key properties of 2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide?
2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide has a molecular weight of 538.67 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2R)-2-cyclopropyl-3-oxo-3-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]amino]propyl]-4-methyl-2-N-propan-2-yl-1,3-thiazole-2,5-dicarboxamide is sourced from PubChem (CID 170520195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).