(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

C44H52N8O6S — CID 161288392

IUPAC(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
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)[C@@H](C)N3CCN(CC3)[C@H](C)C(=O)Nc3ccc(cc3)C[C@@H](CS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C44H52N8O6S/c1-29-41(53)48-37-16-10-31(11-17-37)24-36(28-59(57,58)27-34-6-4-3-5-7-34)43(55)50-39(44(56)47-26-33-8-14-35(15-9-33)40(45)46)25-32-12-18-38(19-13-32)49-42(54)30(2)52-22-20-51(29)21-23-52/h3-19,29-30,36,39H,20-28H2,1-2H3,(H3,45,46)(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t29-,30-,36+,39+/m1/s1
InChIKeyVGAHOXNVPIPBTA-JZRYKYLUSA-N
MW821.02 g/mol
LogP3.07
Rot. Bonds8

About (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

(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 (PubChem CID 161288392) has the molecular formula C44H52N8O6S and a molecular weight of 821.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161288392
Molecular FormulaC44H52N8O6S
Molecular Weight821.02 g/mol
Exact Mass820.37
IUPAC Name(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
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)[C@@H](C)N3CCN(CC3)[C@H](C)C(=O)Nc3ccc(cc3)C[C@@H](CS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C44H52N8O6S/c1-29-41(53)48-37-16-10-31(11-17-37)24-36(28-59(57,58)27-34-6-4-3-5-7-34)43(55)50-39(44(56)47-26-33-8-14-35(15-9-33)40(45)46)25-32-12-18-38(19-13-32)49-42(54)30(2)52-22-20-51(29)21-23-52/h3-19,29-30,36,39H,20-28H2,1-2H3,(H3,45,46)(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t29-,30-,36+,39+/m1/s1
InChIKeyVGAHOXNVPIPBTA-JZRYKYLUSA-N
XLogP3.07
TPSA206.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 53.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(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
(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
4-[3-[(8S,11R)-11-(benzylsulfonylmethyl)-10-oxo-3,4,5,9,14,15,16-heptazatetracyclo[16.2.2.13,6.113,16]tetracosa-1(20),4,6(24),13(23),14,18,21-heptaen-8-yl]-3-oxopropyl]benzenecarboximidamide
CID 158053472
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
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124583849
N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 18424074
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
(4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide
CID 172971040
(2S)-1-[(2R)-2-(benzylsulfonylamino)-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10121908
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)[C@@H](C)N3CCN(CC3)[C@H](C)C(=O)Nc3ccc(cc3)C[C@@H](CS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.
What is the InChIKey of (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?
The InChIKey is VGAHOXNVPIPBTA-JZRYKYLUSA-N. The full InChI is InChI=1S/C44H52N8O6S/c1-29-41(53)48-37-16-10-31(11-17-37)24-36(28-59(57,58)27-34-6-4-3-5-7-34)43(55)50-39(44(56)47-26-33-8-14-35(15-9-33)40(45)46)25-32-12-18-38(19-13-32)49-42(54)30(2)52-22-20-51(29)21-23-52/h3-19,29-30,36,39H,20-28H2,1-2H3,(H3,45,46)(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t29-,30-,36+,39+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 821.02 g/mol, XLogP of 3.07, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161288392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).