3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid

C30H28N6O5 — CID 90060674

IUPAC3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cnn3-c2ccc(C(=O)O)cc2C#N)c2ccccc2O[C@H]1C
InChIInChI=1S/C30H28N6O5/c1-17(32-3)28(37)34-27-18(2)41-26-10-5-4-8-25(26)35(29(27)38)16-20-7-6-9-24-22(20)15-33-36(24)23-12-11-19(30(39)40)13-21(23)14-31/h4-13,15,17-18,27,32H,16H2,1-3H3,(H,34,37)(H,39,40)/t17-,18-,27-/m0/s1
InChIKeyUABHKXRZUPPGRI-VFUKXHBFSA-N
MW552.59 g/mol
LogP3.00
Rot. Bonds7

About 3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid

3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid (PubChem CID 90060674) has the molecular formula C30H28N6O5 and a molecular weight of 552.59 g/mol. Its IUPAC name is 3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid
PubChem CID90060674
Molecular FormulaC30H28N6O5
Molecular Weight552.59 g/mol
Exact Mass552.21
IUPAC Name3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cnn3-c2ccc(C(=O)O)cc2C#N)c2ccccc2O[C@H]1C
InChIInChI=1S/C30H28N6O5/c1-17(32-3)28(37)34-27-18(2)41-26-10-5-4-8-25(26)35(29(27)38)16-20-7-6-9-24-22(20)15-33-36(24)23-12-11-19(30(39)40)13-21(23)14-31/h4-13,15,17-18,27,32H,16H2,1-3H3,(H,34,37)(H,39,40)/t17-,18-,27-/m0/s1
InChIKeyUABHKXRZUPPGRI-VFUKXHBFSA-N
XLogP3.00
TPSA149.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid?
The IUPAC name of 3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid (CID 90060674) is 3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid.
What is the SMILES notation for 3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid?
The canonical SMILES for 3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cnn3-c2ccc(C(=O)O)cc2C#N)c2ccccc2O[C@H]1C.
What is the InChIKey of 3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid?
The InChIKey is UABHKXRZUPPGRI-VFUKXHBFSA-N. The full InChI is InChI=1S/C30H28N6O5/c1-17(32-3)28(37)34-27-18(2)41-26-10-5-4-8-25(26)35(29(27)38)16-20-7-6-9-24-22(20)15-33-36(24)23-12-11-19(30(39)40)13-21(23)14-31/h4-13,15,17-18,27,32H,16H2,1-3H3,(H,34,37)(H,39,40)/t17-,18-,27-/m0/s1.
What are the key properties of 3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid?
3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid has a molecular weight of 552.59 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzoic acid is sourced from PubChem (CID 90060674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).