[2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium

C34H47N5O8PS+ — CID 68654486

IUPAC[2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium
SMILESCC(C)CN(C(CCCCNC(=O)C(Cc1cccc2ccccc12)NC(=O)N1CCOCC1)CO[P+](=O)O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C34H46N5O8PS/c1-25(2)23-39(49(44,45)30-15-13-28(35)14-16-30)29(24-47-48(42)43)11-5-6-17-36-33(40)32(37-34(41)38-18-20-46-21-19-38)22-27-10-7-9-26-8-3-4-12-31(26)27/h3-4,7-10,12-16,25,29,32H,5-6,11,17-24,35H2,1-2H3,(H2-,36,37,40,41,42,43)/p+1
InChIKeyBFLUWEZOUYJRQQ-UHFFFAOYSA-O
MW716.82 g/mol
LogP4.04
Rot. Bonds17

About [2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium

[2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium (PubChem CID 68654486) has the molecular formula C34H47N5O8PS+ and a molecular weight of 716.82 g/mol. Its IUPAC name is [2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium
PubChem CID68654486
Molecular FormulaC34H47N5O8PS+
Molecular Weight716.82 g/mol
Exact Mass716.29
IUPAC Name[2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium
SMILESCC(C)CN(C(CCCCNC(=O)C(Cc1cccc2ccccc12)NC(=O)N1CCOCC1)CO[P+](=O)O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C34H46N5O8PS/c1-25(2)23-39(49(44,45)30-15-13-28(35)14-16-30)29(24-47-48(42)43)11-5-6-17-36-33(40)32(37-34(41)38-18-20-46-21-19-38)22-27-10-7-9-26-8-3-4-12-31(26)27/h3-4,7-10,12-16,25,29,32H,5-6,11,17-24,35H2,1-2H3,(H2-,36,37,40,41,42,43)/p+1
InChIKeyBFLUWEZOUYJRQQ-UHFFFAOYSA-O
XLogP4.04
TPSA180.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.82
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium?
The IUPAC name of [2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium (CID 68654486) is [2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium is CC(C)CN(C(CCCCNC(=O)C(Cc1cccc2ccccc12)NC(=O)N1CCOCC1)CO[P+](=O)O)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of [2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium?
The InChIKey is BFLUWEZOUYJRQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H46N5O8PS/c1-25(2)23-39(49(44,45)30-15-13-28(35)14-16-30)29(24-47-48(42)43)11-5-6-17-36-33(40)32(37-34(41)38-18-20-46-21-19-38)22-27-10-7-9-26-8-3-4-12-31(26)27/h3-4,7-10,12-16,25,29,32H,5-6,11,17-24,35H2,1-2H3,(H2-,36,37,40,41,42,43)/p+1.
What are the key properties of [2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium?
[2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium has a molecular weight of 716.82 g/mol, XLogP of 4.04, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]hexoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 68654486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).