(2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol

C23H37N5O6 — CID 10412844

IUPAC(2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H]([C@@H](N)CO)[C@@H](CCCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)O1
InChIInChI=1S/C23H37N5O6/c1-23(2)32-19(22(33-23)16(24)15-29)11-9-7-5-3-4-6-8-10-14-25-17-12-13-18(28(30)31)21-20(17)26-34-27-21/h12-13,16,19,22,25,29H,3-11,14-15,24H2,1-2H3/t16-,19+,22-/m0/s1
InChIKeyNUOGBNOIFIKEQI-NBCNXNJRSA-N
MW479.58 g/mol
LogP3.89
Rot. Bonds15

About (2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol

(2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol (PubChem CID 10412844) has the molecular formula C23H37N5O6 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol
PubChem CID10412844
Molecular FormulaC23H37N5O6
Molecular Weight479.58 g/mol
Exact Mass479.27
IUPAC Name(2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H]([C@@H](N)CO)[C@@H](CCCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)O1
InChIInChI=1S/C23H37N5O6/c1-23(2)32-19(22(33-23)16(24)15-29)11-9-7-5-3-4-6-8-10-14-25-17-12-13-18(28(30)31)21-20(17)26-34-27-21/h12-13,16,19,22,25,29H,3-11,14-15,24H2,1-2H3/t16-,19+,22-/m0/s1
InChIKeyNUOGBNOIFIKEQI-NBCNXNJRSA-N
XLogP3.89
TPSA158.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol with MolForge

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Related Compounds

(2S)-2-amino-3-[11-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]undecoxy]propan-1-ol
CID 11327699
2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol
CID 155885727
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
CID 71311688
N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
CID 102012511
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
3-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy-(4-nitrophenoxy)phosphoryl]propyl N-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propyl]carbamate
CID 59720969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of (2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol (CID 10412844) is (2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol is CC1(C)O[C@@H]([C@@H](N)CO)[C@@H](CCCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)O1.
What is the InChIKey of (2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol?
The InChIKey is NUOGBNOIFIKEQI-NBCNXNJRSA-N. The full InChI is InChI=1S/C23H37N5O6/c1-23(2)32-19(22(33-23)16(24)15-29)11-9-7-5-3-4-6-8-10-14-25-17-12-13-18(28(30)31)21-20(17)26-34-27-21/h12-13,16,19,22,25,29H,3-11,14-15,24H2,1-2H3/t16-,19+,22-/m0/s1.
What are the key properties of (2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol?
(2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol has a molecular weight of 479.58 g/mol, XLogP of 3.89, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(4S,5R)-2,2-dimethyl-5-[10-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]decyl]-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 10412844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).