[(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C32H31N7O5 — CID 90082356

IUPAC[(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCC(=O)N1c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)O)[C@@H]1C
InChIInChI=1S/C32H31N7O5/c1-19-29(34-30(41)20(2)36(4)32(43)44)31(42)37(27-15-9-10-16-28(27)38(19)21(3)40)18-24-23-12-6-8-14-26(23)39(35-24)25-13-7-5-11-22(25)17-33/h5-16,19-20,29H,18H2,1-4H3,(H,34,41)(H,43,44)/t19-,20-,29-/m0/s1
InChIKeyKZFPNFNDZCQIGM-SGHJWQDXSA-N
MW593.64 g/mol
LogP3.67
Rot. Bonds6

About [(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 90082356) has the molecular formula C32H31N7O5 and a molecular weight of 593.64 g/mol. Its IUPAC name is [(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID90082356
Molecular FormulaC32H31N7O5
Molecular Weight593.64 g/mol
Exact Mass593.24
IUPAC Name[(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCC(=O)N1c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)O)[C@@H]1C
InChIInChI=1S/C32H31N7O5/c1-19-29(34-30(41)20(2)36(4)32(43)44)31(42)37(27-15-9-10-16-28(27)38(19)21(3)40)18-24-23-12-6-8-14-26(23)39(35-24)25-13-7-5-11-22(25)17-33/h5-16,19-20,29H,18H2,1-4H3,(H,34,41)(H,43,44)/t19-,20-,29-/m0/s1
InChIKeyKZFPNFNDZCQIGM-SGHJWQDXSA-N
XLogP3.67
TPSA151.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 90082356) is [(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is CC(=O)N1c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)O)[C@@H]1C.
What is the InChIKey of [(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is KZFPNFNDZCQIGM-SGHJWQDXSA-N. The full InChI is InChI=1S/C32H31N7O5/c1-19-29(34-30(41)20(2)36(4)32(43)44)31(42)37(27-15-9-10-16-28(27)38(19)21(3)40)18-24-23-12-6-8-14-26(23)39(35-24)25-13-7-5-11-22(25)17-33/h5-16,19-20,29H,18H2,1-4H3,(H,34,41)(H,43,44)/t19-,20-,29-/m0/s1.
What are the key properties of [(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 593.64 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S,4S)-5-acetyl-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 90082356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).