tert-butyl N-[(2S)-1-[[1-(7-hydroxyheptylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H45N3O5 — CID 10602517

IUPACtert-butyl N-[(2S)-1-[[1-(7-hydroxyheptylamino)-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)NCCCCCCCO
InChIInChI=1S/C31H45N3O5/c1-30(2,3)39-29(38)33-26(22-24-16-10-8-11-17-24)27(36)34-31(4,23-25-18-12-9-13-19-25)28(37)32-20-14-6-5-7-15-21-35/h8-13,16-19,26,35H,5-7,14-15,20-23H2,1-4H3,(H,32,37)(H,33,38)(H,34,36)/t26-,31?/m0/s1
InChIKeyXFGBWRHTRJIBMS-PAMMARIWSA-N
MW539.72 g/mol
LogP4.30
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[1-(7-hydroxyheptylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[1-(7-hydroxyheptylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10602517) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-(7-hydroxyheptylamino)-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-(7-hydroxyheptylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID10602517
Molecular FormulaC31H45N3O5
Molecular Weight539.72 g/mol
Exact Mass539.34
IUPAC Nametert-butyl N-[(2S)-1-[[1-(7-hydroxyheptylamino)-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)NCCCCCCCO
InChIInChI=1S/C31H45N3O5/c1-30(2,3)39-29(38)33-26(22-24-16-10-8-11-17-24)27(36)34-31(4,23-25-18-12-9-13-19-25)28(37)32-20-14-6-5-7-15-21-35/h8-13,16-19,26,35H,5-7,14-15,20-23H2,1-4H3,(H,32,37)(H,33,38)(H,34,36)/t26-,31?/m0/s1
InChIKeyXFGBWRHTRJIBMS-PAMMARIWSA-N
XLogP4.30
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 54.30
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-(7-hydroxyheptylamino)-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-(7-hydroxyheptylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10602517) is tert-butyl N-[(2S)-1-[[1-(7-hydroxyheptylamino)-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-(7-hydroxyheptylamino)-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-(7-hydroxyheptylamino)-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)NCCCCCCCO.
What is the InChIKey of tert-butyl N-[(2S)-1-[[1-(7-hydroxyheptylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is XFGBWRHTRJIBMS-PAMMARIWSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-30(2,3)39-29(38)33-26(22-24-16-10-8-11-17-24)27(36)34-31(4,23-25-18-12-9-13-19-25)28(37)32-20-14-6-5-7-15-21-35/h8-13,16-19,26,35H,5-7,14-15,20-23H2,1-4H3,(H,32,37)(H,33,38)(H,34,36)/t26-,31?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[1-(7-hydroxyheptylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[1-(7-hydroxyheptylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 539.72 g/mol, XLogP of 4.30, 15 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-(7-hydroxyheptylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10602517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).