tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate

C32H56N2O6 — CID 44582163

IUPACtert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H56N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-28(36)29(37)27(24-35)33-30(38)26(23-25-20-17-16-18-21-25)34-31(39)40-32(2,3)4/h16-18,20-21,26-29,35-37H,5-15,19,22-24H2,1-4H3,(H,33,38)(H,34,39)/t26-,27+,28-,29+/m0/s1
InChIKeyZDCWEPYMENOIPI-ICYKMPLBSA-N
MW564.81 g/mol
LogP5.41
Rot. Bonds21

About tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 44582163) has the molecular formula C32H56N2O6 and a molecular weight of 564.81 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate
PubChem CID44582163
Molecular FormulaC32H56N2O6
Molecular Weight564.81 g/mol
Exact Mass564.41
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H56N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-28(36)29(37)27(24-35)33-30(38)26(23-25-20-17-16-18-21-25)34-31(39)40-32(2,3)4/h16-18,20-21,26-29,35-37H,5-15,19,22-24H2,1-4H3,(H,33,38)(H,34,39)/t26-,27+,28-,29+/m0/s1
InChIKeyZDCWEPYMENOIPI-ICYKMPLBSA-N
XLogP5.41
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 54313054
2-octyldecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 168741355
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate (CID 44582163) is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate is CCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is ZDCWEPYMENOIPI-ICYKMPLBSA-N. The full InChI is InChI=1S/C32H56N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-28(36)29(37)27(24-35)33-30(38)26(23-25-20-17-16-18-21-25)34-31(39)40-32(2,3)4/h16-18,20-21,26-29,35-37H,5-15,19,22-24H2,1-4H3,(H,33,38)(H,34,39)/t26-,27+,28-,29+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 564.81 g/mol, XLogP of 5.41, 21 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 44582163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).