benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate

C33H37N5O7S — CID 172940744

IUPACbenzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate
SMILESCS(=O)(=O)N1CCN([C@H]2C[C@@H](C(=O)Cc3ccc(C(=O)OCc4ccccc4)cc3)N(C(=O)c3ccc(/C(N)=N/O)cc3)C2)CC1
InChIInChI=1S/C33H37N5O7S/c1-46(43,44)37-17-15-36(16-18-37)28-20-29(38(21-28)32(40)26-13-11-25(12-14-26)31(34)35-42)30(39)19-23-7-9-27(10-8-23)33(41)45-22-24-5-3-2-4-6-24/h2-14,28-29,42H,15-22H2,1H3,(H2,34,35)/t28-,29-/m0/s1
InChIKeyKFHGQZLKPHVEQT-VMPREFPWSA-N
MW647.75 g/mol
LogP2.11
Rot. Bonds10

About benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate

benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate (PubChem CID 172940744) has the molecular formula C33H37N5O7S and a molecular weight of 647.75 g/mol. Its IUPAC name is benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate
PubChem CID172940744
Molecular FormulaC33H37N5O7S
Molecular Weight647.75 g/mol
Exact Mass647.24
IUPAC Namebenzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate
SMILESCS(=O)(=O)N1CCN([C@H]2C[C@@H](C(=O)Cc3ccc(C(=O)OCc4ccccc4)cc3)N(C(=O)c3ccc(/C(N)=N/O)cc3)C2)CC1
InChIInChI=1S/C33H37N5O7S/c1-46(43,44)37-17-15-36(16-18-37)28-20-29(38(21-28)32(40)26-13-11-25(12-14-26)31(34)35-42)30(39)19-23-7-9-27(10-8-23)33(41)45-22-24-5-3-2-4-6-24/h2-14,28-29,42H,15-22H2,1H3,(H2,34,35)/t28-,29-/m0/s1
InChIKeyKFHGQZLKPHVEQT-VMPREFPWSA-N
XLogP2.11
TPSA162.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.75
LogP ≤ 52.11
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate?
The IUPAC name of benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate (CID 172940744) is benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate.
What is the SMILES notation for benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate?
The canonical SMILES for benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate is CS(=O)(=O)N1CCN([C@H]2C[C@@H](C(=O)Cc3ccc(C(=O)OCc4ccccc4)cc3)N(C(=O)c3ccc(/C(N)=N/O)cc3)C2)CC1.
What is the InChIKey of benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate?
The InChIKey is KFHGQZLKPHVEQT-VMPREFPWSA-N. The full InChI is InChI=1S/C33H37N5O7S/c1-46(43,44)37-17-15-36(16-18-37)28-20-29(38(21-28)32(40)26-13-11-25(12-14-26)31(34)35-42)30(39)19-23-7-9-27(10-8-23)33(41)45-22-24-5-3-2-4-6-24/h2-14,28-29,42H,15-22H2,1H3,(H2,34,35)/t28-,29-/m0/s1.
What are the key properties of benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate?
benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate has a molecular weight of 647.75 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(2S,4S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]-4-(4-methylsulfonylpiperazin-1-yl)pyrrolidin-2-yl]-2-oxoethyl]benzoate is sourced from PubChem (CID 172940744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).