N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide

C43H60N10O6S — CID 123282984

IUPACN-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CC(=C)C=CC(=CCC)NC(=O)CN3CCCN(CC3)CC(=O)Nc3ccc(cc3)CC(NS(=O)(=O)NC3CCCCC3)C(=O)N2)cc1
InChIInChI=1S/C43H60N10O6S/c1-3-8-34-18-11-30(2)25-37(42(56)46-27-32-12-16-33(17-13-32)41(44)45)49-43(57)38(51-60(58,59)50-36-9-5-4-6-10-36)26-31-14-19-35(20-15-31)48-40(55)29-53-22-7-21-52(23-24-53)28-39(54)47-34/h8,11-20,36-38,50-51H,2-7,9-10,21-29H2,1H3,(H3,44,45)(H,46,56)(H,47,54)(H,48,55)(H,49,57)
InChIKeyOZVIJCASTSACPJ-UHFFFAOYSA-N
MW845.08 g/mol
LogP2.31
Rot. Bonds9

About N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide

N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide (PubChem CID 123282984) has the molecular formula C43H60N10O6S and a molecular weight of 845.08 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide
PubChem CID123282984
Molecular FormulaC43H60N10O6S
Molecular Weight845.08 g/mol
Exact Mass844.44
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CC(=C)C=CC(=CCC)NC(=O)CN3CCCN(CC3)CC(=O)Nc3ccc(cc3)CC(NS(=O)(=O)NC3CCCCC3)C(=O)N2)cc1
InChIInChI=1S/C43H60N10O6S/c1-3-8-34-18-11-30(2)25-37(42(56)46-27-32-12-16-33(17-13-32)41(44)45)49-43(57)38(51-60(58,59)50-36-9-5-4-6-10-36)26-31-14-19-35(20-15-31)48-40(55)29-53-22-7-21-52(23-24-53)28-39(54)47-34/h8,11-20,36-38,50-51H,2-7,9-10,21-29H2,1H3,(H3,44,45)(H,46,56)(H,47,54)(H,48,55)(H,49,57)
InChIKeyOZVIJCASTSACPJ-UHFFFAOYSA-N
XLogP2.31
TPSA230.95 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.08
LogP ≤ 52.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(19S,22R)-22-(benzylsulfonylamino)-N-[(4-carbamimidoylphenyl)methyl]-3,12,21-trioxo-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxamide;2,2,2-trifluoroacetic acid
CID 71716137
(4R,9R,17S,20R)-20-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,9-dimethyl-3,10,19-trioxo-2,5,8,11,18-pentazatetracyclo[20.2.2.25,8.212,15]triaconta-1(25),12,14,22(26),23,27-hexaene-17-carboxamide
CID 161288392
4-[(cyclopropylsulfamoylamino)methyl]benzenecarboximidamide
CID 114813447
(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124583849
(8S,11R)-11-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide
CID 152949714
N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 18424074
N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
CID 75243765
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 118736287
N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide
CID 130387627
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide (CID 123282984) is N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2CC(=C)C=CC(=CCC)NC(=O)CN3CCCN(CC3)CC(=O)Nc3ccc(cc3)CC(NS(=O)(=O)NC3CCCCC3)C(=O)N2)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide?
The InChIKey is OZVIJCASTSACPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60N10O6S/c1-3-8-34-18-11-30(2)25-37(42(56)46-27-32-12-16-33(17-13-32)41(44)45)49-43(57)38(51-60(58,59)50-36-9-5-4-6-10-36)26-31-14-19-35(20-15-31)48-40(55)29-53-22-7-21-52(23-24-53)28-39(54)47-34/h8,11-20,36-38,50-51H,2-7,9-10,21-29H2,1H3,(H3,44,45)(H,46,56)(H,47,54)(H,48,55)(H,49,57).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide?
N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide has a molecular weight of 845.08 g/mol, XLogP of 2.31, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-10-(cyclohexylsulfamoylamino)-15-methylidene-3,11,20-trioxo-18-propylidene-1,4,12,19,22-pentazatricyclo[20.3.2.25,8]nonacosa-5,7,16,28-tetraene-13-carboxamide is sourced from PubChem (CID 123282984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).