methyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate

C21H31N5O6 — CID 142043058

IUPACmethyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate
SMILESCOC(=O)C(CCc1ccc(CN)cc1)NC(=O)CNC(=O)CC(C)NC(=O)CNC=O
InChIInChI=1S/C21H31N5O6/c1-14(25-19(29)11-23-13-27)9-18(28)24-12-20(30)26-17(21(31)32-2)8-7-15-3-5-16(10-22)6-4-15/h3-6,13-14,17H,7-12,22H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)
InChIKeyPBPRSCVNLZANTN-UHFFFAOYSA-N
MW449.51 g/mol
LogP-1.51
Rot. Bonds14

About methyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate

methyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate (PubChem CID 142043058) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate
PubChem CID142043058
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Namemethyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate
SMILESCOC(=O)C(CCc1ccc(CN)cc1)NC(=O)CNC(=O)CC(C)NC(=O)CNC=O
InChIInChI=1S/C21H31N5O6/c1-14(25-19(29)11-23-13-27)9-18(28)24-12-20(30)26-17(21(31)32-2)8-7-15-3-5-16(10-22)6-4-15/h3-6,13-14,17H,7-12,22H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)
InChIKeyPBPRSCVNLZANTN-UHFFFAOYSA-N
XLogP-1.51
TPSA168.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate (CID 142043058) is methyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate is COC(=O)C(CCc1ccc(CN)cc1)NC(=O)CNC(=O)CC(C)NC(=O)CNC=O.
What is the InChIKey of methyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate?
The InChIKey is PBPRSCVNLZANTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-14(25-19(29)11-23-13-27)9-18(28)24-12-20(30)26-17(21(31)32-2)8-7-15-3-5-16(10-22)6-4-15/h3-6,13-14,17H,7-12,22H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30).
What are the key properties of methyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate?
methyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate has a molecular weight of 449.51 g/mol, XLogP of -1.51, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(aminomethyl)phenyl]-2-[[2-[3-[(2-formamidoacetyl)amino]butanoylamino]acetyl]amino]butanoate is sourced from PubChem (CID 142043058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).