tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate

C30H43N5O4 — CID 66881884

IUPACtert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)(C)C)cc1N(CCNC(C)C)C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C30H43N5O4/c1-21(2)32-14-15-35(26-16-23(13-12-22(26)3)29(38)39-30(4,5)6)28(37)18-31-17-27(36)33(7)34-19-24-10-8-9-11-25(24)20-34/h8-13,16,21,31-32H,14-15,17-20H2,1-7H3
InChIKeyXIWLKEHYTZYIPV-UHFFFAOYSA-N
MW537.71 g/mol
LogP3.26
Rot. Bonds11

About tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate

tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate (PubChem CID 66881884) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate
PubChem CID66881884
Molecular FormulaC30H43N5O4
Molecular Weight537.71 g/mol
Exact Mass537.33
IUPAC Nametert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)(C)C)cc1N(CCNC(C)C)C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1
InChIInChI=1S/C30H43N5O4/c1-21(2)32-14-15-35(26-16-23(13-12-22(26)3)29(38)39-30(4,5)6)28(37)18-31-17-27(36)33(7)34-19-24-10-8-9-11-25(24)20-34/h8-13,16,21,31-32H,14-15,17-20H2,1-7H3
InChIKeyXIWLKEHYTZYIPV-UHFFFAOYSA-N
XLogP3.26
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate?
The IUPAC name of tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate (CID 66881884) is tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate.
What is the SMILES notation for tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate?
The canonical SMILES for tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate is Cc1ccc(C(=O)OC(C)(C)C)cc1N(CCNC(C)C)C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1.
What is the InChIKey of tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate?
The InChIKey is XIWLKEHYTZYIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O4/c1-21(2)32-14-15-35(26-16-23(13-12-22(26)3)29(38)39-30(4,5)6)28(37)18-31-17-27(36)33(7)34-19-24-10-8-9-11-25(24)20-34/h8-13,16,21,31-32H,14-15,17-20H2,1-7H3.
What are the key properties of tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate?
tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate has a molecular weight of 537.71 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetyl]-[2-(propan-2-ylamino)ethyl]amino]-4-methylbenzoate is sourced from PubChem (CID 66881884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).