1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate

C39H63N3O8 — CID 70294996

IUPAC1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C39H63N3O8/c1-5-6-7-8-9-10-11-12-13-14-18-23-31(28-34(40)43)49-37(46)32(24-19-26-35(44)48-29-30-21-16-15-17-22-30)41-36(45)33-25-20-27-42(33)38(47)50-39(2,3)4/h15-17,21-22,31-33H,5-14,18-20,23-29H2,1-4H3,(H2,40,43)(H,41,45)/t31-,32-,33-/m0/s1
InChIKeyHLTBAONPXURSPP-ZDCRTTOTSA-N
MW701.95 g/mol
LogP7.27
Rot. Bonds24

About 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate

1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate (PubChem CID 70294996) has the molecular formula C39H63N3O8 and a molecular weight of 701.95 g/mol. Its IUPAC name is 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate.

Molecular Properties

Compound Name1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate
PubChem CID70294996
Molecular FormulaC39H63N3O8
Molecular Weight701.95 g/mol
Exact Mass701.46
IUPAC Name1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate
SMILESCCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C39H63N3O8/c1-5-6-7-8-9-10-11-12-13-14-18-23-31(28-34(40)43)49-37(46)32(24-19-26-35(44)48-29-30-21-16-15-17-22-30)41-36(45)33-25-20-27-42(33)38(47)50-39(2,3)4/h15-17,21-22,31-33H,5-14,18-20,23-29H2,1-4H3,(H2,40,43)(H,41,45)/t31-,32-,33-/m0/s1
InChIKeyHLTBAONPXURSPP-ZDCRTTOTSA-N
XLogP7.27
TPSA154.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.95
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate with MolForge

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Related Compounds

1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]hexanedioate
CID 70296568
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid
CID 57155047
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxo-5-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101093780
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
6-O-benzyl 1-O-[(3S)-1-oxo-1-(2,2,2-trichloroethoxy)hexadecan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 70293400
tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977
tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944907
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175971282
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 177315861
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[(6S)-3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]-6-oxohexanoic acid
CID 70293444
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate?
The IUPAC name of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate (CID 70294996) is 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate.
What is the SMILES notation for 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate?
The canonical SMILES for 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate is CCCCCCCCCCCCC[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate?
The InChIKey is HLTBAONPXURSPP-ZDCRTTOTSA-N. The full InChI is InChI=1S/C39H63N3O8/c1-5-6-7-8-9-10-11-12-13-14-18-23-31(28-34(40)43)49-37(46)32(24-19-26-35(44)48-29-30-21-16-15-17-22-30)41-36(45)33-25-20-27-42(33)38(47)50-39(2,3)4/h15-17,21-22,31-33H,5-14,18-20,23-29H2,1-4H3,(H2,40,43)(H,41,45)/t31-,32-,33-/m0/s1.
What are the key properties of 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate?
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate has a molecular weight of 701.95 g/mol, XLogP of 7.27, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]hexanedioate is sourced from PubChem (CID 70294996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).