(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride

C26H33ClN6O5S — CID 72712343

IUPAC(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(C)c3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIInChI=1S/C26H32N6O5S.ClH/c1-16(27-3)25(34)28-24-17(2)32(23(33)15-38(5,36)37)22-13-9-8-12-21(22)31(26(24)35)14-19-18-10-6-7-11-20(18)30(4)29-19;/h6-13,16-17,24,27H,14-15H2,1-5H3,(H,28,34);1H/t16-,17-,24-;/m0./s1
InChIKeyRENIROBQFCXXQO-DZOOXPAISA-N
MW577.11 g/mol
LogP1.40
Rot. Bonds7

About (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride

(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (PubChem CID 72712343) has the molecular formula C26H33ClN6O5S and a molecular weight of 577.11 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
PubChem CID72712343
Molecular FormulaC26H33ClN6O5S
Molecular Weight577.11 g/mol
Exact Mass576.19
IUPAC Name(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(C)c3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
InChIInChI=1S/C26H32N6O5S.ClH/c1-16(27-3)25(34)28-24-17(2)32(23(33)15-38(5,36)37)22-13-9-8-12-21(22)31(26(24)35)14-19-18-10-6-7-11-20(18)30(4)29-19;/h6-13,16-17,24,27H,14-15H2,1-5H3,(H,28,34);1H/t16-,17-,24-;/m0./s1
InChIKeyRENIROBQFCXXQO-DZOOXPAISA-N
XLogP1.40
TPSA133.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.11
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (CID 72712343) is (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(C)c3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
The InChIKey is RENIROBQFCXXQO-DZOOXPAISA-N. The full InChI is InChI=1S/C26H32N6O5S.ClH/c1-16(27-3)25(34)28-24-17(2)32(23(33)15-38(5,36)37)22-13-9-8-12-21(22)31(26(24)35)14-19-18-10-6-7-11-20(18)30(4)29-19;/h6-13,16-17,24,27H,14-15H2,1-5H3,(H,28,34);1H/t16-,17-,24-;/m0./s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride?
(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride has a molecular weight of 577.11 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 72712343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).