tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C32H47N3O5 — CID 10530762

IUPACtert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(=O)NCCCCCCCCO
InChIInChI=1S/C32H47N3O5/c1-31(2,3)40-30(39)34-27(23-25-17-11-9-12-18-25)28(37)35-32(4,24-26-19-13-10-14-20-26)29(38)33-21-15-7-5-6-8-16-22-36/h9-14,17-20,27,36H,5-8,15-16,21-24H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/t27-,32?/m0/s1
InChIKeyAGUIGLQOXXRHOB-BSXJZHEVSA-N
MW553.74 g/mol
LogP4.69
Rot. Bonds16

About tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10530762) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID10530762
Molecular FormulaC32H47N3O5
Molecular Weight553.74 g/mol
Exact Mass553.35
IUPAC Nametert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(=O)NCCCCCCCCO
InChIInChI=1S/C32H47N3O5/c1-31(2,3)40-30(39)34-27(23-25-17-11-9-12-18-25)28(37)35-32(4,24-26-19-13-10-14-20-26)29(38)33-21-15-7-5-6-8-16-22-36/h9-14,17-20,27,36H,5-8,15-16,21-24H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/t27-,32?/m0/s1
InChIKeyAGUIGLQOXXRHOB-BSXJZHEVSA-N
XLogP4.69
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.74
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10530762) is tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(=O)NCCCCCCCCO.
What is the InChIKey of tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is AGUIGLQOXXRHOB-BSXJZHEVSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-31(2,3)40-30(39)34-27(23-25-17-11-9-12-18-25)28(37)35-32(4,24-26-19-13-10-14-20-26)29(38)33-21-15-7-5-6-8-16-22-36/h9-14,17-20,27,36H,5-8,15-16,21-24H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/t27-,32?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 553.74 g/mol, XLogP of 4.69, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[1-(8-hydroxyoctylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10530762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).