(2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C31H31N7O3 — CID 73425656

IUPAC(2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C
InChIInChI=1S/C31H31N7O3/c1-19(33-4)30(40)34-29-20(2)37(21(3)39)28-16-10-9-15-27(28)36(31(29)41)18-24-23-12-6-8-14-26(23)38(35-24)25-13-7-5-11-22(25)17-32/h5-16,19-20,29,33H,18H2,1-4H3,(H,34,40)/t19-,20-,29-/m0/s1
InChIKeyQVBGRNVMTZSGGY-SGHJWQDXSA-N
MW549.64 g/mol
LogP3.28
Rot. Bonds6

About (2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 73425656) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID73425656
Molecular FormulaC31H31N7O3
Molecular Weight549.64 g/mol
Exact Mass549.25
IUPAC Name(2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C
InChIInChI=1S/C31H31N7O3/c1-19(33-4)30(40)34-29-20(2)37(21(3)39)28-16-10-9-15-27(28)36(31(29)41)18-24-23-12-6-8-14-26(23)38(35-24)25-13-7-5-11-22(25)17-32/h5-16,19-20,29,33H,18H2,1-4H3,(H,34,40)/t19-,20-,29-/m0/s1
InChIKeyQVBGRNVMTZSGGY-SGHJWQDXSA-N
XLogP3.28
TPSA123.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-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,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 73425656) is (2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2N(C(C)=O)[C@H]1C.
What is the InChIKey of (2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is QVBGRNVMTZSGGY-SGHJWQDXSA-N. The full InChI is InChI=1S/C31H31N7O3/c1-19(33-4)30(40)34-29-20(2)37(21(3)39)28-16-10-9-15-27(28)36(31(29)41)18-24-23-12-6-8-14-26(23)38(35-24)25-13-7-5-11-22(25)17-32/h5-16,19-20,29,33H,18H2,1-4H3,(H,34,40)/t19-,20-,29-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 549.64 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 73425656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).