(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C31H33N5O6S — CID 173241448

IUPAC(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCOc1cc([C@H](Nc2ccc(C(N)=NO)cc2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H33N5O6S/c1-41-28-19-24(11-16-27(28)42-20-22-5-3-2-4-6-22)29(35-25-12-9-23(10-13-25)30(32)36-38)31(37)34-18-17-21-7-14-26(15-8-21)43(33,39)40/h2-16,19,29,35,38H,17-18,20H2,1H3,(H2,32,36)(H,34,37)(H2,33,39,40)/t29-/m0/s1
InChIKeyHIGFTPLYFXTQOL-LJAQVGFWSA-N
MW603.70 g/mol
LogP3.53
Rot. Bonds13

About (2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 173241448) has the molecular formula C31H33N5O6S and a molecular weight of 603.70 g/mol. Its IUPAC name is (2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID173241448
Molecular FormulaC31H33N5O6S
Molecular Weight603.70 g/mol
Exact Mass603.22
IUPAC Name(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCOc1cc([C@H](Nc2ccc(C(N)=NO)cc2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H33N5O6S/c1-41-28-19-24(11-16-27(28)42-20-22-5-3-2-4-6-22)29(35-25-12-9-23(10-13-25)30(32)36-38)31(37)34-18-17-21-7-14-26(15-8-21)43(33,39)40/h2-16,19,29,35,38H,17-18,20H2,1H3,(H2,32,36)(H,34,37)(H2,33,39,40)/t29-/m0/s1
InChIKeyHIGFTPLYFXTQOL-LJAQVGFWSA-N
XLogP3.53
TPSA178.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.70
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 23283259
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
(2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid
CID 54457858
2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039038
acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70281097
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid
CID 74032492
2-(4-cyanoanilino)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 23283365
(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54471864
[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
CID 70281861
N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide
CID 23283262
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of (2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 173241448) is (2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for (2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for (2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is COc1cc([C@H](Nc2ccc(C(N)=NO)cc2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1.
What is the InChIKey of (2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is HIGFTPLYFXTQOL-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33N5O6S/c1-41-28-19-24(11-16-27(28)42-20-22-5-3-2-4-6-22)29(35-25-12-9-23(10-13-25)30(32)36-38)31(37)34-18-17-21-7-14-26(15-8-21)43(33,39)40/h2-16,19,29,35,38H,17-18,20H2,1H3,(H2,32,36)(H,34,37)(H2,33,39,40)/t29-/m0/s1.
What are the key properties of (2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 603.70 g/mol, XLogP of 3.53, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 173241448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).