(2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide

C28H33N5O8S2 — CID 122648519

IUPAC(2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C28H33N5O8S2/c1-32(23-10-12-24(40-2)13-11-23)27(34)26(20-21-6-4-3-5-7-21)29-28(35)31-43(38,39)30-22-8-14-25(15-9-22)42(36,37)33-16-18-41-19-17-33/h3-15,26,30H,16-20H2,1-2H3,(H2,29,31,35)/t26-/m0/s1
InChIKeyNRHLIYPRJUSNRK-SANMLTNESA-N
MW631.73 g/mol
LogP1.95
Rot. Bonds11

About (2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide

(2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide (PubChem CID 122648519) has the molecular formula C28H33N5O8S2 and a molecular weight of 631.73 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide
PubChem CID122648519
Molecular FormulaC28H33N5O8S2
Molecular Weight631.73 g/mol
Exact Mass631.18
IUPAC Name(2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C28H33N5O8S2/c1-32(23-10-12-24(40-2)13-11-23)27(34)26(20-21-6-4-3-5-7-21)29-28(35)31-43(38,39)30-22-8-14-25(15-9-22)42(36,37)33-16-18-41-19-17-33/h3-15,26,30H,16-20H2,1-2H3,(H2,29,31,35)/t26-/m0/s1
InChIKeyNRHLIYPRJUSNRK-SANMLTNESA-N
XLogP1.95
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.73
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122648148
(2S)-N-(4-methoxyphenyl)-N-methyl-2-(naphthalen-2-ylsulfamoylcarbamoylamino)-3-phenylpropanamide
CID 122648220
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
2-[(6-methoxy-2-methylindol-1-yl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 146594950
2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 146594894
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587
(2S)-N-(4-methoxyphenyl)-2-[[(2-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 122648448
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
CID 122647183
N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
CID 134344790
N'-(4-methoxyphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]oxamide
CID 30127277

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide (CID 122648519) is (2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide?
The InChIKey is NRHLIYPRJUSNRK-SANMLTNESA-N. The full InChI is InChI=1S/C28H33N5O8S2/c1-32(23-10-12-24(40-2)13-11-23)27(34)26(20-21-6-4-3-5-7-21)29-28(35)31-43(38,39)30-22-8-14-25(15-9-22)42(36,37)33-16-18-41-19-17-33/h3-15,26,30H,16-20H2,1-2H3,(H2,29,31,35)/t26-/m0/s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide?
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide has a molecular weight of 631.73 g/mol, XLogP of 1.95, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 122648519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).