methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate

C19H23N5O5 — CID 159720051

IUPACmethyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)Cc1cccc(NC(=O)c2cc(N)cn2C)c1
InChIInChI=1S/C19H23N5O5/c1-24-11-13(20)8-15(24)19(28)23-14-5-3-4-12(6-14)7-16(25)21-9-17(26)22-10-18(27)29-2/h3-6,8,11H,7,9-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,28)
InChIKeyMZXNLLCCQRVRHF-UHFFFAOYSA-N
MW401.42 g/mol
LogP-0.19
Rot. Bonds8

About methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate (PubChem CID 159720051) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate
PubChem CID159720051
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Namemethyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)Cc1cccc(NC(=O)c2cc(N)cn2C)c1
InChIInChI=1S/C19H23N5O5/c1-24-11-13(20)8-15(24)19(28)23-14-5-3-4-12(6-14)7-16(25)21-9-17(26)22-10-18(27)29-2/h3-6,8,11H,7,9-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,28)
InChIKeyMZXNLLCCQRVRHF-UHFFFAOYSA-N
XLogP-0.19
TPSA144.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate (CID 159720051) is methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CNC(=O)Cc1cccc(NC(=O)c2cc(N)cn2C)c1.
What is the InChIKey of methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate?
The InChIKey is MZXNLLCCQRVRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5/c1-24-11-13(20)8-15(24)19(28)23-14-5-3-4-12(6-14)7-16(25)21-9-17(26)22-10-18(27)29-2/h3-6,8,11H,7,9-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,28).
What are the key properties of methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate?
methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 401.42 g/mol, XLogP of -0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 159720051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).