1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate

C30H39N3O7 — CID 135705270

IUPAC1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
SMILESCCCCC[C@@H](CC(=O)NOCc1ccccc1)C(=O)N1[C@H](C(=O)OC)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H39N3O7/c1-3-4-7-17-25(20-27(34)31-40-22-24-15-10-6-11-16-24)28(35)33-26(29(36)38-2)18-12-19-32(33)30(37)39-21-23-13-8-5-9-14-23/h5-6,8-11,13-16,25-26H,3-4,7,12,17-22H2,1-2H3,(H,31,34)/t25-,26-/m0/s1
InChIKeyRQAZNCBILKHTDX-UIOOFZCWSA-N
MW553.66 g/mol
LogP4.54
Rot. Bonds13

About 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate (PubChem CID 135705270) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
PubChem CID135705270
Molecular FormulaC30H39N3O7
Molecular Weight553.66 g/mol
Exact Mass553.28
IUPAC Name1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
SMILESCCCCC[C@@H](CC(=O)NOCc1ccccc1)C(=O)N1[C@H](C(=O)OC)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H39N3O7/c1-3-4-7-17-25(20-27(34)31-40-22-24-15-10-6-11-16-24)28(35)33-26(29(36)38-2)18-12-19-32(33)30(37)39-21-23-13-8-5-9-14-23/h5-6,8-11,13-16,25-26H,3-4,7,12,17-22H2,1-2H3,(H,31,34)/t25-,26-/m0/s1
InChIKeyRQAZNCBILKHTDX-UIOOFZCWSA-N
XLogP4.54
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.54
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-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate
CID 10746669
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
methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate
CID 139990562
(2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid
CID 22874384
(3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide
CID 151633612
tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate
CID 56614053
(1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid
CID 54409961
benzyl (3S)-3-acetyl-2-(3-phenylpropanoyl)diazinane-1-carboxylate
CID 91057408
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate
CID 67551008
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate (CID 135705270) is 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate is CCCCC[C@@H](CC(=O)NOCc1ccccc1)C(=O)N1[C@H](C(=O)OC)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate?
The InChIKey is RQAZNCBILKHTDX-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-3-4-7-17-25(20-27(34)31-40-22-24-15-10-6-11-16-24)28(35)33-26(29(36)38-2)18-12-19-32(33)30(37)39-21-23-13-8-5-9-14-23/h5-6,8-11,13-16,25-26H,3-4,7,12,17-22H2,1-2H3,(H,31,34)/t25-,26-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate has a molecular weight of 553.66 g/mol, XLogP of 4.54, 13 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-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate is sourced from PubChem (CID 135705270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).