methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate

C28H30BrN3O5 — CID 2862019

IUPACmethyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C28H30BrN3O5/c1-36-26(34)18-31-27(21-11-6-3-7-12-21)23-17-22(29)14-15-24(23)32-25(33)13-8-16-30-28(35)37-19-20-9-4-2-5-10-20/h2-7,9-12,14-15,17,27,31H,8,13,16,18-19H2,1H3,(H,30,35)(H,32,33)
InChIKeyOQLKPUPGOFWOCX-UHFFFAOYSA-N
MW568.47 g/mol
LogP4.95
Rot. Bonds12

About methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate

methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate (PubChem CID 2862019) has the molecular formula C28H30BrN3O5 and a molecular weight of 568.47 g/mol. Its IUPAC name is methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
PubChem CID2862019
Molecular FormulaC28H30BrN3O5
Molecular Weight568.47 g/mol
Exact Mass567.14
IUPAC Namemethyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C28H30BrN3O5/c1-36-26(34)18-31-27(21-11-6-3-7-12-21)23-17-22(29)14-15-24(23)32-25(33)13-8-16-30-28(35)37-19-20-9-4-2-5-10-20/h2-7,9-12,14-15,17,27,31H,8,13,16,18-19H2,1H3,(H,30,35)(H,32,33)
InChIKeyOQLKPUPGOFWOCX-UHFFFAOYSA-N
XLogP4.95
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.47
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate with MolForge

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Related Compounds

CID 1104903
CID 1104903
CID 2861889
CID 2861889
CID 2870550
CID 2870550
CID 3527724
CID 3527724
CID 2870262
CID 2870262
CID 3108128
CID 3108128
CID 3108129
CID 3108129
CID 6478217
CID 6478217
CID 102314594
CID 102314594
CID 134838895
CID 134838895
CID 177662124
CID 177662124
CID 177662817
CID 177662817

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate (CID 2862019) is methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate is COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate?
The InChIKey is OQLKPUPGOFWOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O5/c1-36-26(34)18-31-27(21-11-6-3-7-12-21)23-17-22(29)14-15-24(23)32-25(33)13-8-16-30-28(35)37-19-20-9-4-2-5-10-20/h2-7,9-12,14-15,17,27,31H,8,13,16,18-19H2,1H3,(H,30,35)(H,32,33).
What are the key properties of methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate?
methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate has a molecular weight of 568.47 g/mol, XLogP of 4.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-bromo-2-[4-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 2862019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).