1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate

C36H51N3O7 — CID 10746669

IUPAC1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate
SMILESCCCCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)N1[C@H](C(=O)OC(C)(C)C)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H51N3O7/c1-5-6-7-8-9-16-22-30(25-32(40)37-45-27-29-20-14-11-15-21-29)33(41)39-31(34(42)46-36(2,3)4)23-17-24-38(39)35(43)44-26-28-18-12-10-13-19-28/h10-15,18-21,30-31H,5-9,16-17,22-27H2,1-4H3,(H,37,40)/t30-,31+/m1/s1
InChIKeyBWRAQQFOYMSVLE-JSOSNVBQSA-N
MW637.82 g/mol
LogP6.88
Rot. Bonds16

About 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate

1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate (PubChem CID 10746669) has the molecular formula C36H51N3O7 and a molecular weight of 637.82 g/mol. Its IUPAC name is 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate
PubChem CID10746669
Molecular FormulaC36H51N3O7
Molecular Weight637.82 g/mol
Exact Mass637.37
IUPAC Name1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate
SMILESCCCCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)N1[C@H](C(=O)OC(C)(C)C)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H51N3O7/c1-5-6-7-8-9-16-22-30(25-32(40)37-45-27-29-20-14-11-15-21-29)33(41)39-31(34(42)46-36(2,3)4)23-17-24-38(39)35(43)44-26-28-18-12-10-13-19-28/h10-15,18-21,30-31H,5-9,16-17,22-27H2,1-4H3,(H,37,40)/t30-,31+/m1/s1
InChIKeyBWRAQQFOYMSVLE-JSOSNVBQSA-N
XLogP6.88
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
CID 135705270
1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
CID 10258353
tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate
CID 56614053
(2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid
CID 22874384
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate
CID 139990562
(1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid
CID 54409961
(3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide
CID 151633612
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
CID 139749763

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate (CID 10746669) is 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate is CCCCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)N1[C@H](C(=O)OC(C)(C)C)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate?
The InChIKey is BWRAQQFOYMSVLE-JSOSNVBQSA-N. The full InChI is InChI=1S/C36H51N3O7/c1-5-6-7-8-9-16-22-30(25-32(40)37-45-27-29-20-14-11-15-21-29)33(41)39-31(34(42)46-36(2,3)4)23-17-24-38(39)35(43)44-26-28-18-12-10-13-19-28/h10-15,18-21,30-31H,5-9,16-17,22-27H2,1-4H3,(H,37,40)/t30-,31+/m1/s1.
What are the key properties of 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate?
1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate has a molecular weight of 637.82 g/mol, XLogP of 6.88, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate is sourced from PubChem (CID 10746669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).