(3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide

C23H30N4O4S — CID 51929775

IUPAC(3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C[C@H](NC(N)=O)c3ccccc3)cc2)C1
InChIInChI=1S/C23H30N4O4S/c1-16-12-17(2)15-27(14-16)32(30,31)20-10-8-19(9-11-20)25-22(28)13-21(26-23(24)29)18-6-4-3-5-7-18/h3-11,16-17,21H,12-15H2,1-2H3,(H,25,28)(H3,24,26,29)/t16-,17-,21+/m1/s1
InChIKeyHESSKFYKBNVQSN-LZJOCLMNSA-N
MW458.58 g/mol
LogP3.09
Rot. Bonds7

About (3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide

(3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide (PubChem CID 51929775) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
PubChem CID51929775
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name(3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C[C@H](NC(N)=O)c3ccccc3)cc2)C1
InChIInChI=1S/C23H30N4O4S/c1-16-12-17(2)15-27(14-16)32(30,31)20-10-8-19(9-11-20)25-22(28)13-21(26-23(24)29)18-6-4-3-5-7-18/h3-11,16-17,21H,12-15H2,1-2H3,(H,25,28)(H3,24,26,29)/t16-,17-,21+/m1/s1
InChIKeyHESSKFYKBNVQSN-LZJOCLMNSA-N
XLogP3.09
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-acetamido-3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2094762
3-(carbamoylamino)-N-(4-ethylphenyl)-3-phenylpropanamide
CID 24605702
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(2-methoxyphenyl)acetamide
CID 7987505
(3R)-3-acetamido-3-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 8752777
2-cyclopentyloxy-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51958223
[2-(dimethylamino)-2-oxoethyl]-[2-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl]-methylazanium
CID 8695187
(2R)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-2-phenylbutanamide
CID 25490480
methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate
CID 26048394
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 43007325
N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8922420
(3S)-3-acetamido-3-(2-chlorophenyl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 51724159

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide (CID 51929775) is (3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)C[C@H](NC(N)=O)c3ccccc3)cc2)C1.
What is the InChIKey of (3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The InChIKey is HESSKFYKBNVQSN-LZJOCLMNSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-16-12-17(2)15-27(14-16)32(30,31)20-10-8-19(9-11-20)25-22(28)13-21(26-23(24)29)18-6-4-3-5-7-18/h3-11,16-17,21H,12-15H2,1-2H3,(H,25,28)(H3,24,26,29)/t16-,17-,21+/m1/s1.
What are the key properties of (3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
(3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide has a molecular weight of 458.58 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide is sourced from PubChem (CID 51929775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).