(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide

C27H32N4O4S — CID 150604958

IUPAC(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
SMILESCCC(C)[C@H](CC(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1)Nc1cccc(C(N)=NO)c1
InChIInChI=1S/C27H32N4O4S/c1-4-18(2)24(29-22-9-7-8-20(16-22)27(28)31-33)17-26(32)30-21-14-12-19(13-15-21)23-10-5-6-11-25(23)36(3,34)35/h5-16,18,24,29,33H,4,17H2,1-3H3,(H2,28,31)(H,30,32)/t18?,24-/m0/s1
InChIKeyISRGJXXMGBUUOJ-LUTIACGYSA-N
MW508.64 g/mol
LogP4.71
Rot. Bonds10

About (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide

(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide (PubChem CID 150604958) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide.

Molecular Properties

Compound Name(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
PubChem CID150604958
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
SMILESCCC(C)[C@H](CC(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1)Nc1cccc(C(N)=NO)c1
InChIInChI=1S/C27H32N4O4S/c1-4-18(2)24(29-22-9-7-8-20(16-22)27(28)31-33)17-26(32)30-21-14-12-19(13-15-21)23-10-5-6-11-25(23)36(3,34)35/h5-16,18,24,29,33H,4,17H2,1-3H3,(H2,28,31)(H,30,32)/t18?,24-/m0/s1
InChIKeyISRGJXXMGBUUOJ-LUTIACGYSA-N
XLogP4.71
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 151576876
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 173237958
1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 91595301
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
CID 90984063
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 10211756
2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
CID 10145644
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide?
The IUPAC name of (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide (CID 150604958) is (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide.
What is the SMILES notation for (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide?
The canonical SMILES for (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide is CCC(C)[C@H](CC(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1)Nc1cccc(C(N)=NO)c1.
What is the InChIKey of (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide?
The InChIKey is ISRGJXXMGBUUOJ-LUTIACGYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-4-18(2)24(29-22-9-7-8-20(16-22)27(28)31-33)17-26(32)30-21-14-12-19(13-15-21)23-10-5-6-11-25(23)36(3,34)35/h5-16,18,24,29,33H,4,17H2,1-3H3,(H2,28,31)(H,30,32)/t18?,24-/m0/s1.
What are the key properties of (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide?
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide has a molecular weight of 508.64 g/mol, XLogP of 4.71, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide is sourced from PubChem (CID 150604958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).