(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide

C27H32N4O4S — CID 151576876

IUPAC(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
SMILESCC(C)C[C@@H](CC(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1)Nc1cccc(C(N)=NO)c1
InChIInChI=1S/C27H32N4O4S/c1-18(2)15-23(29-22-8-6-7-20(16-22)27(28)31-33)17-26(32)30-21-13-11-19(12-14-21)24-9-4-5-10-25(24)36(3,34)35/h4-14,16,18,23,29,33H,15,17H2,1-3H3,(H2,28,31)(H,30,32)/t23-/m0/s1
InChIKeyQFQHOOYBEBBPTL-QHCPKHFHSA-N
MW508.64 g/mol
LogP4.71
Rot. Bonds10

About (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide

(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide (PubChem CID 151576876) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide.

Molecular Properties

Compound Name(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
PubChem CID151576876
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
SMILESCC(C)C[C@@H](CC(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1)Nc1cccc(C(N)=NO)c1
InChIInChI=1S/C27H32N4O4S/c1-18(2)15-23(29-22-8-6-7-20(16-22)27(28)31-33)17-26(32)30-21-13-11-19(12-14-21)24-9-4-5-10-25(24)36(3,34)35/h4-14,16,18,23,29,33H,15,17H2,1-3H3,(H2,28,31)(H,30,32)/t23-/m0/s1
InChIKeyQFQHOOYBEBBPTL-QHCPKHFHSA-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]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 150604958
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952
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
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N-[4-(2-sulfamoylphenyl)phenyl]oxamide
CID 91401190
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
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
3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 10211756

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide?
The IUPAC name of (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide (CID 151576876) is (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide.
What is the SMILES notation for (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide?
The canonical SMILES for (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide is CC(C)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]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide?
The InChIKey is QFQHOOYBEBBPTL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-18(2)15-23(29-22-8-6-7-20(16-22)27(28)31-33)17-26(32)30-21-13-11-19(12-14-21)24-9-4-5-10-25(24)36(3,34)35/h4-14,16,18,23,29,33H,15,17H2,1-3H3,(H2,28,31)(H,30,32)/t23-/m0/s1.
What are the key properties of (3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide?
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-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]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide is sourced from PubChem (CID 151576876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).