ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate

C30H33N7O6 — CID 54465290

IUPACethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)c2ccc(CCc3c[nH]c4nc(N)nc(N)c34)cc2)[C@@H](CCC(N)=O)C(=O)OC)cc1
InChIInChI=1S/C30H33N7O6/c1-3-43-28(40)19-10-12-21(13-11-19)37(22(29(41)42-2)14-15-23(31)38)27(39)18-7-4-17(5-8-18)6-9-20-16-34-26-24(20)25(32)35-30(33)36-26/h4-5,7-8,10-13,16,22H,3,6,9,14-15H2,1-2H3,(H2,31,38)(H5,32,33,34,35,36)/t22-/m0/s1
InChIKeyXEKHMCHYYHSZBH-QFIPXVFZSA-N
MW587.64 g/mol
LogP2.54
Rot. Bonds12

About ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate

ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate (PubChem CID 54465290) has the molecular formula C30H33N7O6 and a molecular weight of 587.64 g/mol. Its IUPAC name is ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate
PubChem CID54465290
Molecular FormulaC30H33N7O6
Molecular Weight587.64 g/mol
Exact Mass587.25
IUPAC Nameethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(=O)c2ccc(CCc3c[nH]c4nc(N)nc(N)c34)cc2)[C@@H](CCC(N)=O)C(=O)OC)cc1
InChIInChI=1S/C30H33N7O6/c1-3-43-28(40)19-10-12-21(13-11-19)37(22(29(41)42-2)14-15-23(31)38)27(39)18-7-4-17(5-8-18)6-9-20-16-34-26-24(20)25(32)35-30(33)36-26/h4-5,7-8,10-13,16,22H,3,6,9,14-15H2,1-2H3,(H2,31,38)(H5,32,33,34,35,36)/t22-/m0/s1
InChIKeyXEKHMCHYYHSZBH-QFIPXVFZSA-N
XLogP2.54
TPSA209.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate
CID 54274260
methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate
CID 54117134
3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoic acid
CID 54318909
ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate
CID 67755865
methyl 4-[[(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-methoxy-3-oxopropoxy]methyl]benzoate
CID 139698945
(2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 10674878
benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate
CID 18985260
methyl (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-[4-(2H-tetrazol-5-yl)anilino]pentanoate
CID 10793415
(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10505903
5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid
CID 10840895
diethyl (2S)-2-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]pentanedioate
CID 14774626
diethyl (2R)-2-[[3-chloro-4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioate
CID 67942848

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate (CID 54465290) is ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate is CCOC(=O)c1ccc(N(C(=O)c2ccc(CCc3c[nH]c4nc(N)nc(N)c34)cc2)[C@@H](CCC(N)=O)C(=O)OC)cc1.
What is the InChIKey of ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate?
The InChIKey is XEKHMCHYYHSZBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H33N7O6/c1-3-43-28(40)19-10-12-21(13-11-19)37(22(29(41)42-2)14-15-23(31)38)27(39)18-7-4-17(5-8-18)6-9-20-16-34-26-24(20)25(32)35-30(33)36-26/h4-5,7-8,10-13,16,22H,3,6,9,14-15H2,1-2H3,(H2,31,38)(H5,32,33,34,35,36)/t22-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate?
ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate has a molecular weight of 587.64 g/mol, XLogP of 2.54, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-5-amino-1-methoxy-1,5-dioxopentan-2-yl]-[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]benzoate is sourced from PubChem (CID 54465290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).