tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H49N3O4 — CID 18216528

IUPACtert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-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)CCC)c1ccc(C)cc1
InChIInChI=1S/C33H49N3O4/c1-8-10-14-22-36(29(27-20-18-24(3)19-21-27)30(37)34-25(4)15-9-2)31(38)28(23-26-16-12-11-13-17-26)35-32(39)40-33(5,6)7/h11-13,16-21,25,28-29H,8-10,14-15,22-23H2,1-7H3,(H,34,37)(H,35,39)
InChIKeyRDGRBWVZWSDRLZ-UHFFFAOYSA-N
MW551.77 g/mol
LogP6.50
Rot. Bonds14

About tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216528) has the molecular formula C33H49N3O4 and a molecular weight of 551.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18216528
Molecular FormulaC33H49N3O4
Molecular Weight551.77 g/mol
Exact Mass551.37
IUPAC Nametert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-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)CCC)c1ccc(C)cc1
InChIInChI=1S/C33H49N3O4/c1-8-10-14-22-36(29(27-20-18-24(3)19-21-27)30(37)34-25(4)15-9-2)31(38)28(23-26-16-12-11-13-17-26)35-32(39)40-33(5,6)7/h11-13,16-21,25,28-29H,8-10,14-15,22-23H2,1-7H3,(H,34,37)(H,35,39)
InChIKeyRDGRBWVZWSDRLZ-UHFFFAOYSA-N
XLogP6.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217878
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217666
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18210858
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217956
tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037376
tert-butyl N-[1-[hexyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059606
tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18037385
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212058
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-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216530
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18054770
tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate
CID 18013376

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216528) is tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-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)CCC)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is RDGRBWVZWSDRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4/c1-8-10-14-22-36(29(27-20-18-24(3)19-21-27)30(37)34-25(4)15-9-2)31(38)28(23-26-16-12-11-13-17-26)35-32(39)40-33(5,6)7/h11-13,16-21,25,28-29H,8-10,14-15,22-23H2,1-7H3,(H,34,37)(H,35,39).
What are the key properties of tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 551.77 g/mol, XLogP of 6.50, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).