(3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid

C23H22N6O8S — CID 57131346

IUPAC(3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESO=C(N[C@H]1CN(S(=O)(=O)O)C1=O)C(NC(=O)N1CCN(N=Cc2ccccc2)C(=O)C1=O)c1ccccc1
InChIInChI=1S/C23H22N6O8S/c30-19(25-17-14-29(20(17)31)38(35,36)37)18(16-9-5-2-6-10-16)26-23(34)27-11-12-28(22(33)21(27)32)24-13-15-7-3-1-4-8-15/h1-10,13,17-18H,11-12,14H2,(H,25,30)(H,26,34)(H,35,36,37)/t17-,18?/m0/s1
InChIKeyKNFSYMFMSIXIHV-ZENAZSQFSA-N
MW542.53 g/mol
LogP-0.73
Rot. Bonds7

About (3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid

(3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 57131346) has the molecular formula C23H22N6O8S and a molecular weight of 542.53 g/mol. Its IUPAC name is (3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID57131346
Molecular FormulaC23H22N6O8S
Molecular Weight542.53 g/mol
Exact Mass542.12
IUPAC Name(3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESO=C(N[C@H]1CN(S(=O)(=O)O)C1=O)C(NC(=O)N1CCN(N=Cc2ccccc2)C(=O)C1=O)c1ccccc1
InChIInChI=1S/C23H22N6O8S/c30-19(25-17-14-29(20(17)31)38(35,36)37)18(16-9-5-2-6-10-16)26-23(34)27-11-12-28(22(33)21(27)32)24-13-15-7-3-1-4-8-15/h1-10,13,17-18H,11-12,14H2,(H,25,30)(H,26,34)(H,35,36,37)/t17-,18?/m0/s1
InChIKeyKNFSYMFMSIXIHV-ZENAZSQFSA-N
XLogP-0.73
TPSA185.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of (3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 57131346) is (3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid is O=C(N[C@H]1CN(S(=O)(=O)O)C1=O)C(NC(=O)N1CCN(N=Cc2ccccc2)C(=O)C1=O)c1ccccc1.
What is the InChIKey of (3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is KNFSYMFMSIXIHV-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H22N6O8S/c30-19(25-17-14-29(20(17)31)38(35,36)37)18(16-9-5-2-6-10-16)26-23(34)27-11-12-28(22(33)21(27)32)24-13-15-7-3-1-4-8-15/h1-10,13,17-18H,11-12,14H2,(H,25,30)(H,26,34)(H,35,36,37)/t17-,18?/m0/s1.
What are the key properties of (3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
(3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 542.53 g/mol, XLogP of -0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 57131346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).