(2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C29H29N5O5S — CID 10120360

IUPAC(2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CC4)cc1
InChIInChI=1S/C29H29N5O5S/c30-27(31)19-6-4-17(5-7-19)16-32-28(35)24-15-21-3-1-2-18-8-10-23(29(36)34(24)26(18)21)33-40(37,38)22-9-11-25-20(14-22)12-13-39-25/h1-7,9,11,14,23-24,33H,8,10,12-13,15-16H2,(H3,30,31)(H,32,35)/t23-,24-/m0/s1
InChIKeyUULUIJMTGHAICK-ZEQRLZLVSA-N
MW559.65 g/mol
LogP1.77
Rot. Bonds7

About (2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 10120360) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is (2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID10120360
Molecular FormulaC29H29N5O5S
Molecular Weight559.65 g/mol
Exact Mass559.19
IUPAC Name(2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CC4)cc1
InChIInChI=1S/C29H29N5O5S/c30-27(31)19-6-4-17(5-7-19)16-32-28(35)24-15-21-3-1-2-18-8-10-23(29(36)34(24)26(18)21)33-40(37,38)22-9-11-25-20(14-22)12-13-39-25/h1-7,9,11,14,23-24,33H,8,10,12-13,15-16H2,(H3,30,31)(H,32,35)/t23-,24-/m0/s1
InChIKeyUULUIJMTGHAICK-ZEQRLZLVSA-N
XLogP1.77
TPSA154.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 10185338
N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 142092535
2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 12073962
N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985412
(2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10187472
(2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 59040919
N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 130431441
(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid
CID 149011559
(3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2431660
3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid
CID 18989285
ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate
CID 18989338
N-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)cyclohexyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55361585

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 10120360) is (2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for (2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)CC4)cc1.
What is the InChIKey of (2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is UULUIJMTGHAICK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H29N5O5S/c30-27(31)19-6-4-17(5-7-19)16-32-28(35)24-15-21-3-1-2-18-8-10-23(29(36)34(24)26(18)21)33-40(37,38)22-9-11-25-20(14-22)12-13-39-25/h1-7,9,11,14,23-24,33H,8,10,12-13,15-16H2,(H3,30,31)(H,32,35)/t23-,24-/m0/s1.
What are the key properties of (2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 10120360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).