3-[2-[(4S)-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

C26H33N6O12P — CID 59720972

IUPAC3-[2-[(4S)-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
SMILESCC1(C)OC[C@H](CCOP(=O)(CCCOC(=O)NCCCNc2ccc([N+](=O)[O-])c3nonc23)Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C26H33N6O12P/c1-26(2)40-17-20(42-26)11-15-41-45(38,43-19-7-5-18(6-8-19)31(34)35)16-4-14-39-25(33)28-13-3-12-27-21-9-10-22(32(36)37)24-23(21)29-44-30-24/h5-10,20,27H,3-4,11-17H2,1-2H3,(H,28,33)/t20-,45?/m0/s1
InChIKeyHFEIAVXKQLKWCO-WKFWHPHNSA-N
MW652.55 g/mol
LogP4.79
Rot. Bonds17

About 3-[2-[(4S)-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

3-[2-[(4S)-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 (PubChem CID 59720972) has the molecular formula C26H33N6O12P and a molecular weight of 652.55 g/mol. Its IUPAC name is 3-[2-[(4S)-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.

Molecular Properties

Compound Name3-[2-[(4S)-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
PubChem CID59720972
Molecular FormulaC26H33N6O12P
Molecular Weight652.55 g/mol
Exact Mass652.19
IUPAC Name3-[2-[(4S)-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
SMILESCC1(C)OC[C@H](CCOP(=O)(CCCOC(=O)NCCCNc2ccc([N+](=O)[O-])c3nonc23)Oc2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C26H33N6O12P/c1-26(2)40-17-20(42-26)11-15-41-45(38,43-19-7-5-18(6-8-19)31(34)35)16-4-14-39-25(33)28-13-3-12-27-21-9-10-22(32(36)37)24-23(21)29-44-30-24/h5-10,20,27H,3-4,11-17H2,1-2H3,(H,28,33)/t20-,45?/m0/s1
InChIKeyHFEIAVXKQLKWCO-WKFWHPHNSA-N
XLogP4.79
TPSA229.55 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S)-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?
The IUPAC name of 3-[2-[(4S)-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 59720972) is 3-[2-[(4S)-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.
What is the SMILES notation for 3-[2-[(4S)-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?
The canonical SMILES for 3-[2-[(4S)-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 is CC1(C)OC[C@H](CCOP(=O)(CCCOC(=O)NCCCNc2ccc([N+](=O)[O-])c3nonc23)Oc2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of 3-[2-[(4S)-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?
The InChIKey is HFEIAVXKQLKWCO-WKFWHPHNSA-N. The full InChI is InChI=1S/C26H33N6O12P/c1-26(2)40-17-20(42-26)11-15-41-45(38,43-19-7-5-18(6-8-19)31(34)35)16-4-14-39-25(33)28-13-3-12-27-21-9-10-22(32(36)37)24-23(21)29-44-30-24/h5-10,20,27H,3-4,11-17H2,1-2H3,(H,28,33)/t20-,45?/m0/s1.
What are the key properties of 3-[2-[(4S)-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?
3-[2-[(4S)-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 has a molecular weight of 652.55 g/mol, XLogP of 4.79, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4S)-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 is sourced from PubChem (CID 59720972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).