11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide

C35H43N7O7S — CID 123391076

IUPAC11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)C2CCCCNC(=O)c3cccc(c3)C(=O)NCCCCC(NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C35H43N7O7S/c36-31(41-47)26-17-15-24(16-18-26)22-39-34(45)29-13-4-6-19-37-32(43)27-11-8-12-28(21-27)33(44)38-20-7-5-14-30(35(46)40-29)42-50(48,49)23-25-9-2-1-3-10-25/h1-3,8-12,15-18,21,29-30,42,47H,4-7,13-14,19-20,22-23H2,(H2,36,41)(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeyDHAOQLABGCVUSW-UHFFFAOYSA-N
MW705.84 g/mol
LogP1.88
Rot. Bonds8

About 11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide

11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide (PubChem CID 123391076) has the molecular formula C35H43N7O7S and a molecular weight of 705.84 g/mol. Its IUPAC name is 11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide.

Molecular Properties

Compound Name11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide
PubChem CID123391076
Molecular FormulaC35H43N7O7S
Molecular Weight705.84 g/mol
Exact Mass705.29
IUPAC Name11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)C2CCCCNC(=O)c3cccc(c3)C(=O)NCCCCC(NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C35H43N7O7S/c36-31(41-47)26-17-15-24(16-18-26)22-39-34(45)29-13-4-6-19-37-32(43)27-11-8-12-28(21-27)33(44)38-20-7-5-14-30(35(46)40-29)42-50(48,49)23-25-9-2-1-3-10-25/h1-3,8-12,15-18,21,29-30,42,47H,4-7,13-14,19-20,22-23H2,(H2,36,41)(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeyDHAOQLABGCVUSW-UHFFFAOYSA-N
XLogP1.88
TPSA221.18 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 51.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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'}

Analyze 11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide with MolForge

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Related Compounds

(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
(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
(1S)-3-[2-(benzylsulfonylamino)acetyl]-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 172964294
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820
N'-hydroxy-3-[[(2-oxopiperidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77030094
(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
4-[[[(2S)-piperidine-2-carbonyl]amino]methyl]benzoic acid
CID 103869345
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
CID 76932795
2-[(3S)-3-(benzylsulfonylamino)-4-oxo-7-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 45266924
N-[(3-carbamoylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119287429
(2S)-N-[(3-carbamoylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119719925
3-[(piperidine-2-carbonylamino)methyl]benzoic acid
CID 61161692

Frequently Asked Questions

What is the IUPAC name of 11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide?
The IUPAC name of 11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide (CID 123391076) is 11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide.
What is the SMILES notation for 11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide?
The canonical SMILES for 11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide is NC(=NO)c1ccc(CNC(=O)C2CCCCNC(=O)c3cccc(c3)C(=O)NCCCCC(NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.
What is the InChIKey of 11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide?
The InChIKey is DHAOQLABGCVUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O7S/c36-31(41-47)26-17-15-24(16-18-26)22-39-34(45)29-13-4-6-19-37-32(43)27-11-8-12-28(21-27)33(44)38-20-7-5-14-30(35(46)40-29)42-50(48,49)23-25-9-2-1-3-10-25/h1-3,8-12,15-18,21,29-30,42,47H,4-7,13-14,19-20,22-23H2,(H2,36,41)(H,37,43)(H,38,44)(H,39,45)(H,40,46).
What are the key properties of 11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide?
11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide has a molecular weight of 705.84 g/mol, XLogP of 1.88, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(benzylsulfonylamino)-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,10,17-trioxo-3,9,16-triazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-8-carboxamide is sourced from PubChem (CID 123391076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).