(2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid

C24H29N5O7S — CID 23634660

IUPAC(2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H29N5O7S/c1-16(30)27-18-9-11-19(12-10-18)37(35,36)29-13-5-8-21(29)22(31)28-20(23(32)33)15-26-24(34)25-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-21H,5,8,13-15H2,1H3,(H,27,30)(H,28,31)(H,32,33)(H2,25,26,34)/t20-,21-/m0/s1
InChIKeyGHPLFHIXHHDDET-SFTDATJTSA-N
MW531.59 g/mol
LogP0.87
Rot. Bonds10

About (2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid

(2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid (PubChem CID 23634660) has the molecular formula C24H29N5O7S and a molecular weight of 531.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
PubChem CID23634660
Molecular FormulaC24H29N5O7S
Molecular Weight531.59 g/mol
Exact Mass531.18
IUPAC Name(2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H29N5O7S/c1-16(30)27-18-9-11-19(12-10-18)37(35,36)29-13-5-8-21(29)22(31)28-20(23(32)33)15-26-24(34)25-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-21H,5,8,13-15H2,1H3,(H,27,30)(H,28,31)(H,32,33)(H2,25,26,34)/t20-,21-/m0/s1
InChIKeyGHPLFHIXHHDDET-SFTDATJTSA-N
XLogP0.87
TPSA174.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid with MolForge

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Related Compounds

(2S)-6-[(2-anilinoacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508626
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 21
CID 23634656
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 26
CID 23634658
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 28
CID 23634659
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 32
CID 23634772
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 25
CID 23636256
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 27
CID 23636382
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 31
CID 23636384
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 19
CID 23636502
(S)-3-(4-(5-Guanidinopentanamido)phenyl)-2-((S)-1-(phenylsulfonyl)pyrrolidine-2-carboxamido)propanoic acid
CID 117978172
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoylamino]phenyl]propanoic acid
CID 124155531
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 124155652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid (CID 23634660) is (2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid is CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
The InChIKey is GHPLFHIXHHDDET-SFTDATJTSA-N. The full InChI is InChI=1S/C24H29N5O7S/c1-16(30)27-18-9-11-19(12-10-18)37(35,36)29-13-5-8-21(29)22(31)28-20(23(32)33)15-26-24(34)25-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-21H,5,8,13-15H2,1H3,(H,27,30)(H,28,31)(H,32,33)(H2,25,26,34)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid?
(2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid has a molecular weight of 531.59 g/mol, XLogP of 0.87, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(4-acetamidophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid is sourced from PubChem (CID 23634660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).