3-cyano-N-ethyl-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]benzamide

C32H33N7O4 — CID 90060740

IUPAC3-cyano-N-ethyl-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]benzamide
SMILESCCNC(=O)c1ccc(-n2ncc3c(CN4C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@H](C)Oc5ccccc54)cccc32)c(C#N)c1
InChIInChI=1S/C32H33N7O4/c1-5-35-31(41)21-13-14-25(23(15-21)16-33)39-26-11-8-9-22(24(26)17-36-39)18-38-27-10-6-7-12-28(27)43-20(3)29(32(38)42)37-30(40)19(2)34-4/h6-15,17,19-20,29,34H,5,18H2,1-4H3,(H,35,41)(H,37,40)/t19-,20-,29-/m0/s1
InChIKeyOICHJWNMJNGMBK-SGHJWQDXSA-N
MW579.66 g/mol
LogP3.05
Rot. Bonds8

About 3-cyano-N-ethyl-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]benzamide

3-cyano-N-ethyl-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]benzamide (PubChem CID 90060740) has the molecular formula C32H33N7O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is 3-cyano-N-ethyl-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]benzamide.

Molecular Properties

Compound Name3-cyano-N-ethyl-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]benzamide
PubChem CID90060740
Molecular FormulaC32H33N7O4
Molecular Weight579.66 g/mol
Exact Mass579.26
IUPAC Name3-cyano-N-ethyl-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]benzamide
SMILESCCNC(=O)c1ccc(-n2ncc3c(CN4C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@H](C)Oc5ccccc54)cccc32)c(C#N)c1
InChIInChI=1S/C32H33N7O4/c1-5-35-31(41)21-13-14-25(23(15-21)16-33)39-26-11-8-9-22(24(26)17-36-39)18-38-27-10-6-7-12-28(27)43-20(3)29(32(38)42)37-30(40)19(2)34-4/h6-15,17,19-20,29,34H,5,18H2,1-4H3,(H,35,41)(H,37,40)/t19-,20-,29-/m0/s1
InChIKeyOICHJWNMJNGMBK-SGHJWQDXSA-N
XLogP3.05
TPSA141.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.66
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-ethyl-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]benzamide?
The IUPAC name of 3-cyano-N-ethyl-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]benzamide (CID 90060740) is 3-cyano-N-ethyl-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]benzamide.
What is the SMILES notation for 3-cyano-N-ethyl-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]benzamide?
The canonical SMILES for 3-cyano-N-ethyl-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]benzamide is CCNC(=O)c1ccc(-n2ncc3c(CN4C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@H](C)Oc5ccccc54)cccc32)c(C#N)c1.
What is the InChIKey of 3-cyano-N-ethyl-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]benzamide?
The InChIKey is OICHJWNMJNGMBK-SGHJWQDXSA-N. The full InChI is InChI=1S/C32H33N7O4/c1-5-35-31(41)21-13-14-25(23(15-21)16-33)39-26-11-8-9-22(24(26)17-36-39)18-38-27-10-6-7-12-28(27)43-20(3)29(32(38)42)37-30(40)19(2)34-4/h6-15,17,19-20,29,34H,5,18H2,1-4H3,(H,35,41)(H,37,40)/t19-,20-,29-/m0/s1.
What are the key properties of 3-cyano-N-ethyl-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]benzamide?
3-cyano-N-ethyl-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]benzamide has a molecular weight of 579.66 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-ethyl-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]benzamide is sourced from PubChem (CID 90060740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).