(2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid

C23H28N6O8S — CID 173256918

IUPAC(2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CNC(=O)CN2CCN(c3ccc(C(N)=NO)cc3)CC2=O)C(=O)O)cc1
InChIInChI=1S/C23H28N6O8S/c1-37-17-6-8-18(9-7-17)38(35,36)27-19(23(32)33)12-25-20(30)13-29-11-10-28(14-21(29)31)16-4-2-15(3-5-16)22(24)26-34/h2-9,19,27,34H,10-14H2,1H3,(H2,24,26)(H,25,30)(H,32,33)/t19-/m0/s1
InChIKeyALKZNTPTWJLMPD-IBGZPJMESA-N
MW548.58 g/mol
LogP-1.01
Rot. Bonds11

About (2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid

(2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 173256918) has the molecular formula C23H28N6O8S and a molecular weight of 548.58 g/mol. Its IUPAC name is (2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
PubChem CID173256918
Molecular FormulaC23H28N6O8S
Molecular Weight548.58 g/mol
Exact Mass548.17
IUPAC Name(2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CNC(=O)CN2CCN(c3ccc(C(N)=NO)cc3)CC2=O)C(=O)O)cc1
InChIInChI=1S/C23H28N6O8S/c1-37-17-6-8-18(9-7-17)38(35,36)27-19(23(32)33)12-25-20(30)13-29-11-10-28(14-21(29)31)16-4-2-15(3-5-16)22(24)26-34/h2-9,19,27,34H,10-14H2,1H3,(H2,24,26)(H,25,30)(H,32,33)/t19-/m0/s1
InChIKeyALKZNTPTWJLMPD-IBGZPJMESA-N
XLogP-1.01
TPSA203.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 173252202
2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18328841
ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 154053435
3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid
CID 18328869
(2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid
CID 70068886
ethyl 3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-5-methylhexanoate
CID 18321667
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 8587824
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide
CID 4108774
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 4108947
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57280728
(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid (CID 173256918) is (2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid is COc1ccc(S(=O)(=O)N[C@@H](CNC(=O)CN2CCN(c3ccc(C(N)=NO)cc3)CC2=O)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is ALKZNTPTWJLMPD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N6O8S/c1-37-17-6-8-18(9-7-17)38(35,36)27-19(23(32)33)12-25-20(30)13-29-11-10-28(14-21(29)31)16-4-2-15(3-5-16)22(24)26-34/h2-9,19,27,34H,10-14H2,1H3,(H2,24,26)(H,25,30)(H,32,33)/t19-/m0/s1.
What are the key properties of (2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 548.58 g/mol, XLogP of -1.01, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 173256918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).