N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide

C22H36N8O7 — CID 176786826

IUPACN-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide
SMILES[N-]=[N+]=Nc1ccc(NCCCN(CCCNC=O)CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C22H36N8O7/c23-27-26-16-4-5-17(18(12-16)30(36)37)25-7-2-9-28(8-1-6-24-15-32)10-3-11-29-13-20(33)22(35)21(34)19(29)14-31/h4-5,12,15,19-22,25,31,33-35H,1-3,6-11,13-14H2,(H,24,32)/t19-,20+,21-,22-/m1/s1
InChIKeyRQICRTMHEHCSMO-CIAFKFPVSA-N
MW524.58 g/mol
LogP-0.07
Rot. Bonds17

About N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide

N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide (PubChem CID 176786826) has the molecular formula C22H36N8O7 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide.

Molecular Properties

Compound NameN-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide
PubChem CID176786826
Molecular FormulaC22H36N8O7
Molecular Weight524.58 g/mol
Exact Mass524.27
IUPAC NameN-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide
SMILES[N-]=[N+]=Nc1ccc(NCCCN(CCCNC=O)CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c([N+](=O)[O-])c1
InChIInChI=1S/C22H36N8O7/c23-27-26-16-4-5-17(18(12-16)30(36)37)25-7-2-9-28(8-1-6-24-15-32)10-3-11-29-13-20(33)22(35)21(34)19(29)14-31/h4-5,12,15,19-22,25,31,33-35H,1-3,6-11,13-14H2,(H,24,32)/t19-,20+,21-,22-/m1/s1
InChIKeyRQICRTMHEHCSMO-CIAFKFPVSA-N
XLogP-0.07
TPSA220.43 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 5-0.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide?
The IUPAC name of N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide (CID 176786826) is N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide.
What is the SMILES notation for N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide?
The canonical SMILES for N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide is [N-]=[N+]=Nc1ccc(NCCCN(CCCNC=O)CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide?
The InChIKey is RQICRTMHEHCSMO-CIAFKFPVSA-N. The full InChI is InChI=1S/C22H36N8O7/c23-27-26-16-4-5-17(18(12-16)30(36)37)25-7-2-9-28(8-1-6-24-15-32)10-3-11-29-13-20(33)22(35)21(34)19(29)14-31/h4-5,12,15,19-22,25,31,33-35H,1-3,6-11,13-14H2,(H,24,32)/t19-,20+,21-,22-/m1/s1.
What are the key properties of N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide?
N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide has a molecular weight of 524.58 g/mol, XLogP of -0.07, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide is sourced from PubChem (CID 176786826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).