(1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid

C34H48N3O7+ — CID 54409961

IUPAC(1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid
SMILESCCCCCCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)[N@@+]1(C(=O)O)CCNCC1C(=O)OCc1ccccc1
InChIInChI=1S/C34H47N3O7/c1-2-3-4-5-6-7-8-15-20-29(23-31(38)36-44-26-28-18-13-10-14-19-28)32(39)37(34(41)42)22-21-35-24-30(37)33(40)43-25-27-16-11-9-12-17-27/h9-14,16-19,29-30,35H,2-8,15,20-26H2,1H3,(H-,36,38,41,42)/p+1/t29-,30?,37-/m1/s1
InChIKeyIVWIKBPMAJYMRL-DLWLRYIKSA-O
MW610.77 g/mol
LogP5.51
Rot. Bonds18

About (1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid

(1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid (PubChem CID 54409961) has the molecular formula C34H48N3O7+ and a molecular weight of 610.77 g/mol. Its IUPAC name is (1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid
PubChem CID54409961
Molecular FormulaC34H48N3O7+
Molecular Weight610.77 g/mol
Exact Mass610.35
IUPAC Name(1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid
SMILESCCCCCCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)[N@@+]1(C(=O)O)CCNCC1C(=O)OCc1ccccc1
InChIInChI=1S/C34H47N3O7/c1-2-3-4-5-6-7-8-15-20-29(23-31(38)36-44-26-28-18-13-10-14-19-28)32(39)37(34(41)42)22-21-35-24-30(37)33(40)43-25-27-16-11-9-12-17-27/h9-14,16-19,29-30,35H,2-8,15,20-26H2,1H3,(H-,36,38,41,42)/p+1/t29-,30?,37-/m1/s1
InChIKeyIVWIKBPMAJYMRL-DLWLRYIKSA-O
XLogP5.51
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.77
LogP ≤ 55.51
H-Bond Donors ≤ 53
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]decanoyl]piperazin-1-ium-1,2-dicarboxylate
CID 54340179
(3S)-N-phenylmethoxy-3-[(2S)-piperazine-2-carbonyl]octanamide
CID 151633612
(2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid
CID 22874384
tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate
CID 56614053
benzyl 2-decyldodecanoate
CID 129279401
2-O-benzyl 1-O-tert-butyl (1R)-1-[(2R)-4-oxo-2-(2-phenylethyl)-4-(2,2,2-trichloroethoxy)butanoyl]piperazin-1-ium-1,2-dicarboxylate
CID 54372575
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-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
CID 135705270
benzyl 2-propyldecanoate
CID 175305414
N-phenylmethoxyhexanamide
CID 60717350
1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
CID 139749763
benzyl 2-butylhexanoate
CID 175287311

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid?
The IUPAC name of (1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid (CID 54409961) is (1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid is CCCCCCCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)[N@@+]1(C(=O)O)CCNCC1C(=O)OCc1ccccc1.
What is the InChIKey of (1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid?
The InChIKey is IVWIKBPMAJYMRL-DLWLRYIKSA-O. The full InChI is InChI=1S/C34H47N3O7/c1-2-3-4-5-6-7-8-15-20-29(23-31(38)36-44-26-28-18-13-10-14-19-28)32(39)37(34(41)42)22-21-35-24-30(37)33(40)43-25-27-16-11-9-12-17-27/h9-14,16-19,29-30,35H,2-8,15,20-26H2,1H3,(H-,36,38,41,42)/p+1/t29-,30?,37-/m1/s1.
What are the key properties of (1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid?
(1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid has a molecular weight of 610.77 g/mol, XLogP of 5.51, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]dodecanoyl]-2-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid is sourced from PubChem (CID 54409961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).