(20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide

C46H48N6O6S — CID 157100085

IUPAC(20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H]2CC(=O)[C@H](CS(=O)(=O)Cc3ccccc3)Cc3ccc(cc3)CNC(=O)Cc3cccc(n3)CC(=O)NCc3ccc(cc3)C2)cc1
InChIInChI=1S/C46H48N6O6S/c47-45(48)37-19-17-35(18-20-37)28-51-46(56)38-21-31-9-13-33(14-10-31)26-49-43(54)24-40-7-4-8-41(52-40)25-44(55)50-27-34-15-11-32(12-16-34)22-39(42(53)23-38)30-59(57,58)29-36-5-2-1-3-6-36/h1-20,38-39H,21-30H2,(H3,47,48)(H,49,54)(H,50,55)(H,51,56)/t38-,39+/m1/s1
InChIKeyVEBOBKGDEICIEE-RGULYWFUSA-N
MW812.99 g/mol
LogP4.31
Rot. Bonds8

About (20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide

(20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide (PubChem CID 157100085) has the molecular formula C46H48N6O6S and a molecular weight of 812.99 g/mol. Its IUPAC name is (20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide.

Molecular Properties

Compound Name(20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide
PubChem CID157100085
Molecular FormulaC46H48N6O6S
Molecular Weight812.99 g/mol
Exact Mass812.34
IUPAC Name(20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H]2CC(=O)[C@H](CS(=O)(=O)Cc3ccccc3)Cc3ccc(cc3)CNC(=O)Cc3cccc(n3)CC(=O)NCc3ccc(cc3)C2)cc1
InChIInChI=1S/C46H48N6O6S/c47-45(48)37-19-17-35(18-20-37)28-51-46(56)38-21-31-9-13-33(14-10-31)26-49-43(54)24-40-7-4-8-41(52-40)25-44(55)50-27-34-15-11-32(12-16-34)22-39(42(53)23-38)30-59(57,58)29-36-5-2-1-3-6-36/h1-20,38-39H,21-30H2,(H3,47,48)(H,49,54)(H,50,55)(H,51,56)/t38-,39+/m1/s1
InChIKeyVEBOBKGDEICIEE-RGULYWFUSA-N
XLogP4.31
TPSA201.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500812.99
LogP ≤ 54.31
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'}

Analyze (20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide?
The IUPAC name of (20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide (CID 157100085) is (20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide.
What is the SMILES notation for (20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide?
The canonical SMILES for (20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H]2CC(=O)[C@H](CS(=O)(=O)Cc3ccccc3)Cc3ccc(cc3)CNC(=O)Cc3cccc(n3)CC(=O)NCc3ccc(cc3)C2)cc1.
What is the InChIKey of (20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide?
The InChIKey is VEBOBKGDEICIEE-RGULYWFUSA-N. The full InChI is InChI=1S/C46H48N6O6S/c47-45(48)37-19-17-35(18-20-37)28-51-46(56)38-21-31-9-13-33(14-10-31)26-49-43(54)24-40-7-4-8-41(52-40)25-44(55)50-27-34-15-11-32(12-16-34)22-39(42(53)23-38)30-59(57,58)29-36-5-2-1-3-6-36/h1-20,38-39H,21-30H2,(H3,47,48)(H,49,54)(H,50,55)(H,51,56)/t38-,39+/m1/s1.
What are the key properties of (20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide?
(20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide has a molecular weight of 812.99 g/mol, XLogP of 4.31, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (20R,23R)-23-(benzylsulfonylmethyl)-N-[(4-carbamimidoylphenyl)methyl]-4,12,22-trioxo-3,13,32-triazatetracyclo[23.2.2.215,18.16,10]dotriaconta-1(28),6,8,10(32),15(31),16,18(30),25(29),26-nonaene-20-carboxamide is sourced from PubChem (CID 157100085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).