benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate

C29H39N3O6 — CID 19996313

IUPACbenzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NCCCCCCC(=O)Nc1cccc(C(=O)NCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C29H39N3O6/c1-29(2,3)38-28(36)31-18-10-5-4-9-16-25(33)32-24-15-11-14-23(20-24)27(35)30-19-17-26(34)37-21-22-12-7-6-8-13-22/h6-8,11-15,20H,4-5,9-10,16-19,21H2,1-3H3,(H,30,35)(H,31,36)(H,32,33)
InChIKeyMEYJBNOMCOVZSK-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.96
Rot. Bonds14

About benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate

benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate (PubChem CID 19996313) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate
PubChem CID19996313
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC Namebenzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NCCCCCCC(=O)Nc1cccc(C(=O)NCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C29H39N3O6/c1-29(2,3)38-28(36)31-18-10-5-4-9-16-25(33)32-24-15-11-14-23(20-24)27(35)30-19-17-26(34)37-21-22-12-7-6-8-13-22/h6-8,11-15,20H,4-5,9-10,16-19,21H2,1-3H3,(H,30,35)(H,31,36)(H,32,33)
InChIKeyMEYJBNOMCOVZSK-UHFFFAOYSA-N
XLogP4.96
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate
CID 19996339
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949188
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate
CID 58664815
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734116
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
[2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734350
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
N-butyl-3-(heptanoylamino)benzamide
CID 54789148

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate (CID 19996313) is benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate is CC(C)(C)OC(=O)NCCCCCCC(=O)Nc1cccc(C(=O)NCCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate?
The InChIKey is MEYJBNOMCOVZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-29(2,3)38-28(36)31-18-10-5-4-9-16-25(33)32-24-15-11-14-23(20-24)27(35)30-19-17-26(34)37-21-22-12-7-6-8-13-22/h6-8,11-15,20H,4-5,9-10,16-19,21H2,1-3H3,(H,30,35)(H,31,36)(H,32,33).
What are the key properties of benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate?
benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate has a molecular weight of 525.65 g/mol, XLogP of 4.96, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate is sourced from PubChem (CID 19996313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).