N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane

C30H42N4O5S — CID 143367480

IUPACN-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane
SMILESC=C(O)C(CNC(=O)NCc1ccccc1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1.CCC.CCC
InChIInChI=1S/C24H26N4O5S.2C3H8/c1-17(29)22(15-26-24(31)25-14-18-7-3-2-4-8-18)28-23(30)16-27-34(32,33)21-12-11-19-9-5-6-10-20(19)13-21;2*1-3-2/h2-13,22,27,29H,1,14-16H2,(H,28,30)(H2,25,26,31);2*3H2,1-2H3
InChIKeySTXNRMJFTGKTDW-UHFFFAOYSA-N
MW570.76 g/mol
LogP5.01
Rot. Bonds10

About N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane

N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane (PubChem CID 143367480) has the molecular formula C30H42N4O5S and a molecular weight of 570.76 g/mol. Its IUPAC name is N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane.

Molecular Properties

Compound NameN-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane
PubChem CID143367480
Molecular FormulaC30H42N4O5S
Molecular Weight570.76 g/mol
Exact Mass570.29
IUPAC NameN-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane
SMILESC=C(O)C(CNC(=O)NCc1ccccc1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1.CCC.CCC
InChIInChI=1S/C24H26N4O5S.2C3H8/c1-17(29)22(15-26-24(31)25-14-18-7-3-2-4-8-18)28-23(30)16-27-34(32,33)21-12-11-19-9-5-6-10-20(19)13-21;2*1-3-2/h2-13,22,27,29H,1,14-16H2,(H,28,30)(H2,25,26,31);2*3H2,1-2H3
InChIKeySTXNRMJFTGKTDW-UHFFFAOYSA-N
XLogP5.01
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-2-[[2-(benzenesulfonamido)acetyl]amino]-3-(benzylcarbamoylamino)propanoate
CID 70868792
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 55421930
N-benzyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6624557
methyl 4-[(naphthalen-2-ylsulfonylamino)methyl]benzoate
CID 9324257
3-(naphthalen-2-ylsulfonylamino)-N-(4-phenylbutan-2-yl)propanamide
CID 46522158
2-[[2-(benzenesulfonamido)acetyl]amino]-N-benzylacetamide
CID 5073873
N-(2-hydroxypropyl)naphthalene-2-sulfonamide
CID 43394412
2-(benzenesulfonamido)-N-[(4-methoxyphenyl)methyl]acetamide
CID 112992791
(2S)-2-[3-(naphthalen-2-ylsulfonylamino)propanoylamino]propanoic acid
CID 119238107
N-methyl-4-[[3-(naphthalen-2-ylsulfonylamino)propanoylamino]methyl]-N-propan-2-ylbenzamide
CID 55636084
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2499700
N-[(3-methoxyphenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 9495720

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane?
The IUPAC name of N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane (CID 143367480) is N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane.
What is the SMILES notation for N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane?
The canonical SMILES for N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane is C=C(O)C(CNC(=O)NCc1ccccc1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1.CCC.CCC.
What is the InChIKey of N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane?
The InChIKey is STXNRMJFTGKTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S.2C3H8/c1-17(29)22(15-26-24(31)25-14-18-7-3-2-4-8-18)28-23(30)16-27-34(32,33)21-12-11-19-9-5-6-10-20(19)13-21;2*1-3-2/h2-13,22,27,29H,1,14-16H2,(H,28,30)(H2,25,26,31);2*3H2,1-2H3.
What are the key properties of N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane?
N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane has a molecular weight of 570.76 g/mol, XLogP of 5.01, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane is sourced from PubChem (CID 143367480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).