tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H43N3O5 — CID 18216480

IUPACtert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1O
InChIInChI=1S/C30H43N3O5/c1-7-8-14-19-33(26(27(35)31-21(2)3)23-17-12-13-18-25(23)34)28(36)24(20-22-15-10-9-11-16-22)32-29(37)38-30(4,5)6/h9-13,15-18,21,24,26,34H,7-8,14,19-20H2,1-6H3,(H,31,35)(H,32,37)
InChIKeyVRDNQMWKCOZJMI-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.11
Rot. Bonds12

About tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216480) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18216480
Molecular FormulaC30H43N3O5
Molecular Weight525.69 g/mol
Exact Mass525.32
IUPAC Nametert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1O
InChIInChI=1S/C30H43N3O5/c1-7-8-14-19-33(26(27(35)31-21(2)3)23-17-12-13-18-25(23)34)28(36)24(20-22-15-10-9-11-16-22)32-29(37)38-30(4,5)6/h9-13,15-18,21,24,26,34H,7-8,14,19-20H2,1-6H3,(H,31,35)(H,32,37)
InChIKeyVRDNQMWKCOZJMI-UHFFFAOYSA-N
XLogP5.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217245
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218040
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216570
tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216060
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18210787
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217637
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216588
tert-butyl N-[1-[hexyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211357
tert-butyl N-[1-[butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210405
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212215
tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18212232
tert-butyl N-[1-[hexyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217072

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216480) is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1O.
What is the InChIKey of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is VRDNQMWKCOZJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-7-8-14-19-33(26(27(35)31-21(2)3)23-17-12-13-18-25(23)34)28(36)24(20-22-15-10-9-11-16-22)32-29(37)38-30(4,5)6/h9-13,15-18,21,24,26,34H,7-8,14,19-20H2,1-6H3,(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 525.69 g/mol, XLogP of 5.11, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).