(2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C26H29N7O5S — CID 118076701

IUPAC(2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2cc(C#N)ccc2N(Cc2nn(C)c3ccccc23)C1=O
InChIInChI=1S/C26H29N7O5S/c1-16(28-2)25(35)29-20-14-32(24(34)15-39(4,37)38)23-11-17(12-27)9-10-22(23)33(26(20)36)13-19-18-7-5-6-8-21(18)31(3)30-19/h5-11,16,20,28H,13-15H2,1-4H3,(H,29,35)/t16-,20-/m0/s1
InChIKeyQSEIHNAIPUXQGH-JXFKEZNVSA-N
MW551.63 g/mol
LogP0.46
Rot. Bonds7

About (2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118076701) has the molecular formula C26H29N7O5S and a molecular weight of 551.63 g/mol. Its IUPAC name is (2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118076701
Molecular FormulaC26H29N7O5S
Molecular Weight551.63 g/mol
Exact Mass551.20
IUPAC Name(2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2cc(C#N)ccc2N(Cc2nn(C)c3ccccc23)C1=O
InChIInChI=1S/C26H29N7O5S/c1-16(28-2)25(35)29-20-14-32(24(34)15-39(4,37)38)23-11-17(12-27)9-10-22(23)33(26(20)36)13-19-18-7-5-6-8-21(18)31(3)30-19/h5-11,16,20,28H,13-15H2,1-4H3,(H,29,35)/t16-,20-/m0/s1
InChIKeyQSEIHNAIPUXQGH-JXFKEZNVSA-N
XLogP0.46
TPSA157.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118076701) is (2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2cc(C#N)ccc2N(Cc2nn(C)c3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is QSEIHNAIPUXQGH-JXFKEZNVSA-N. The full InChI is InChI=1S/C26H29N7O5S/c1-16(28-2)25(35)29-20-14-32(24(34)15-39(4,37)38)23-11-17(12-27)9-10-22(23)33(26(20)36)13-19-18-7-5-6-8-21(18)31(3)30-19/h5-11,16,20,28H,13-15H2,1-4H3,(H,29,35)/t16-,20-/m0/s1.
What are the key properties of (2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 551.63 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-7-cyano-1-[(1-methylindazol-3-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118076701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).