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

C35H37N9O4S — CID 158053472

IUPAC4-[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
SMILES[H]/N=C(\N)c1ccc(CCC(=O)[C@@H]2Cc3cn(nn3)Cc3ccc(cc3)Cn3cc(nn3)C[C@@H](CS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C35H37N9O4S/c36-34(37)28-13-10-24(11-14-28)12-15-33(45)32-17-31-21-44(42-40-31)19-26-8-6-25(7-9-26)18-43-20-30(39-41-43)16-29(35(46)38-32)23-49(47,48)22-27-4-2-1-3-5-27/h1-11,13-14,20-21,29,32H,12,15-19,22-23H2,(H3,36,37)(H,38,46)/t29-,32-/m0/s1
InChIKeyFJTKURLOVOMPFQ-NYDCQLBNSA-N
MW679.81 g/mol
LogP2.27
Rot. Bonds9

About 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

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 (PubChem CID 158053472) has the molecular formula C35H37N9O4S and a molecular weight of 679.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158053472
Molecular FormulaC35H37N9O4S
Molecular Weight679.81 g/mol
Exact Mass679.27
IUPAC Name4-[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
SMILES[H]/N=C(\N)c1ccc(CCC(=O)[C@@H]2Cc3cn(nn3)Cc3ccc(cc3)Cn3cc(nn3)C[C@@H](CS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C35H37N9O4S/c36-34(37)28-13-10-24(11-14-28)12-15-33(45)32-17-31-21-44(42-40-31)19-26-8-6-25(7-9-26)18-43-20-30(39-41-43)16-29(35(46)38-32)23-49(47,48)22-27-4-2-1-3-5-27/h1-11,13-14,20-21,29,32H,12,15-19,22-23H2,(H3,36,37)(H,38,46)/t29-,32-/m0/s1
InChIKeyFJTKURLOVOMPFQ-NYDCQLBNSA-N
XLogP2.27
TPSA191.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.81
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
2-phenylethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098594
3-[4-[1-(4-carbamimidoylphenyl)-2-oxoimidazolidin-4-yl]phenyl]propanoic acid
CID 22098882
(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
2-[7-[2-(4-carbamimidoylphenyl)ethynyl]-3-oxo-2-(2-phenylethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
CID 22451845
4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide
CID 18382226
4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
CID 22010102
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22856557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)c1ccc(CCC(=O)[C@@H]2Cc3cn(nn3)Cc3ccc(cc3)Cn3cc(nn3)C[C@@H](CS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.
What is the InChIKey of 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?
The InChIKey is FJTKURLOVOMPFQ-NYDCQLBNSA-N. The full InChI is InChI=1S/C35H37N9O4S/c36-34(37)28-13-10-24(11-14-28)12-15-33(45)32-17-31-21-44(42-40-31)19-26-8-6-25(7-9-26)18-43-20-30(39-41-43)16-29(35(46)38-32)23-49(47,48)22-27-4-2-1-3-5-27/h1-11,13-14,20-21,29,32H,12,15-19,22-23H2,(H3,36,37)(H,38,46)/t29-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 679.81 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158053472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).