N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C26H28N6O6S — CID 67630413

IUPACN-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILES[H]/N=C(\N)N1CCOC(N(C)C(=O)C(Cn2c(=O)oc3ccccc32)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C26H28N6O6S/c1-30(23-16-31(25(27)28)12-13-37-23)24(33)20(15-32-21-8-4-5-9-22(21)38-26(32)34)29-39(35,36)19-11-10-17-6-2-3-7-18(17)14-19/h2-11,14,20,23,29H,12-13,15-16H2,1H3,(H3,27,28)
InChIKeyJHXNUOLUENPAGC-UHFFFAOYSA-N
MW552.61 g/mol
LogP1.10
Rot. Bonds7

About N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 67630413) has the molecular formula C26H28N6O6S and a molecular weight of 552.61 g/mol. Its IUPAC name is N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID67630413
Molecular FormulaC26H28N6O6S
Molecular Weight552.61 g/mol
Exact Mass552.18
IUPAC NameN-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILES[H]/N=C(\N)N1CCOC(N(C)C(=O)C(Cn2c(=O)oc3ccccc32)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C26H28N6O6S/c1-30(23-16-31(25(27)28)12-13-37-23)24(33)20(15-32-21-8-4-5-9-22(21)38-26(32)34)29-39(35,36)19-11-10-17-6-2-3-7-18(17)14-19/h2-11,14,20,23,29H,12-13,15-16H2,1H3,(H3,27,28)
InChIKeyJHXNUOLUENPAGC-UHFFFAOYSA-N
XLogP1.10
TPSA163.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride
CID 22848525
(3S)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanamide;hydrochloride
CID 70049357
N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 19081080
(2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
CID 70046872
(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 70048511
(2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide
CID 67629269
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734294
ethyl 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]acetate;hydrochloride
CID 45261831
2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 57144067
ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride
CID 67672887
acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734289
2-[[(2S)-4-[(4-carbamimidoylmorpholin-2-yl)methylamino]-2-naphthalen-2-ylsulfonyl-4-oxobutanoyl]-cyclopropylamino]butanoic acid
CID 67734350

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 67630413) is N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is [H]/N=C(\N)N1CCOC(N(C)C(=O)C(Cn2c(=O)oc3ccccc32)NS(=O)(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is JHXNUOLUENPAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O6S/c1-30(23-16-31(25(27)28)12-13-37-23)24(33)20(15-32-21-8-4-5-9-22(21)38-26(32)34)29-39(35,36)19-11-10-17-6-2-3-7-18(17)14-19/h2-11,14,20,23,29H,12-13,15-16H2,1H3,(H3,27,28).
What are the key properties of N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 552.61 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylmorpholin-2-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 67630413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).