(2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide

C37H53N7O11S — CID 86749826

IUPAC(2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide
SMILES[H]/N=C(\N)c1ccc(C[C@@H](NC(=O)[C@H](CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C37H53N7O11S/c1-19-15-27(54-5)20(2)21(3)33(19)56(52,53)43-25(17-29(47)42-36-30(40-22(4)46)32(49)31(48)28(18-45)55-36)35(50)41-26(37(51)44-13-7-6-8-14-44)16-23-9-11-24(12-10-23)34(38)39/h9-12,15,25-26,28,30-32,36,43,45,48-49H,6-8,13-14,16-18H2,1-5H3,(H3,38,39)(H,40,46)(H,41,50)(H,42,47)/t25-,26+,28+,30+,31+,32+,36+/m0/s1
InChIKeyQBFCBDPILCMZKE-QKBGEVKDSA-N
MW803.94 g/mol
LogP-1.26
Rot. Bonds15

About (2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide

(2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide (PubChem CID 86749826) has the molecular formula C37H53N7O11S and a molecular weight of 803.94 g/mol. Its IUPAC name is (2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide.

Molecular Properties

Compound Name(2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide
PubChem CID86749826
Molecular FormulaC37H53N7O11S
Molecular Weight803.94 g/mol
Exact Mass803.35
IUPAC Name(2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide
SMILES[H]/N=C(\N)c1ccc(C[C@@H](NC(=O)[C@H](CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C37H53N7O11S/c1-19-15-27(54-5)20(2)21(3)33(19)56(52,53)43-25(17-29(47)42-36-30(40-22(4)46)32(49)31(48)28(18-45)55-36)35(50)41-26(37(51)44-13-7-6-8-14-44)16-23-9-11-24(12-10-23)34(38)39/h9-12,15,25-26,28,30-32,36,43,45,48-49H,6-8,13-14,16-18H2,1-5H3,(H3,38,39)(H,40,46)(H,41,50)(H,42,47)/t25-,26+,28+,30+,31+,32+,36+/m0/s1
InChIKeyQBFCBDPILCMZKE-QKBGEVKDSA-N
XLogP-1.26
TPSA282.80 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.94
LogP ≤ 5-1.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide?
The IUPAC name of (2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide (CID 86749826) is (2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide.
What is the SMILES notation for (2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide?
The canonical SMILES for (2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide is [H]/N=C(\N)c1ccc(C[C@@H](NC(=O)[C@H](CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)C(=O)N2CCCCC2)cc1.
What is the InChIKey of (2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide?
The InChIKey is QBFCBDPILCMZKE-QKBGEVKDSA-N. The full InChI is InChI=1S/C37H53N7O11S/c1-19-15-27(54-5)20(2)21(3)33(19)56(52,53)43-25(17-29(47)42-36-30(40-22(4)46)32(49)31(48)28(18-45)55-36)35(50)41-26(37(51)44-13-7-6-8-14-44)16-23-9-11-24(12-10-23)34(38)39/h9-12,15,25-26,28,30-32,36,43,45,48-49H,6-8,13-14,16-18H2,1-5H3,(H3,38,39)(H,40,46)(H,41,50)(H,42,47)/t25-,26+,28+,30+,31+,32+,36+/m0/s1.
What are the key properties of (2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide?
(2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide has a molecular weight of 803.94 g/mol, XLogP of -1.26, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]butanediamide is sourced from PubChem (CID 86749826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).