methyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate

C27H29N3O5 — CID 3527724

IUPACmethyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(C)ccc1NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C27H29N3O5/c1-19-13-14-23(30-24(31)16-29-27(33)35-18-20-9-5-3-6-10-20)22(15-19)26(28-17-25(32)34-2)21-11-7-4-8-12-21/h3-15,26,28H,16-18H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyDOSJTEVSWNHNRS-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.71
Rot. Bonds10

About methyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate

methyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate (PubChem CID 3527724) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
PubChem CID3527724
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Namemethyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(C)ccc1NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C27H29N3O5/c1-19-13-14-23(30-24(31)16-29-27(33)35-18-20-9-5-3-6-10-20)22(15-19)26(28-17-25(32)34-2)21-11-7-4-8-12-21/h3-15,26,28H,16-18H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyDOSJTEVSWNHNRS-UHFFFAOYSA-N
XLogP3.71
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate (CID 3527724) is methyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate is COC(=O)CNC(c1ccccc1)c1cc(C)ccc1NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate?
The InChIKey is DOSJTEVSWNHNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-19-13-14-23(30-24(31)16-29-27(33)35-18-20-9-5-3-6-10-20)22(15-19)26(28-17-25(32)34-2)21-11-7-4-8-12-21/h3-15,26,28H,16-18H2,1-2H3,(H,29,33)(H,30,31).
What are the key properties of methyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate?
methyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate has a molecular weight of 475.55 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 3527724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).