[[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate

C21H26N6O11S2 — CID 87494258

IUPAC[[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate
SMILESNC(N)=NC(OS(=O)(=O)O)c1ccc(O)cc1C(=O)NC(=O)CNC(=O)[C@H](CO)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H26N6O11S2/c22-21(23)26-20(38-40(35,36)37)14-7-6-13(29)8-15(14)18(31)25-17(30)9-24-19(32)16(10-28)27-39(33,34)11-12-4-2-1-3-5-12/h1-8,16,20,27-29H,9-11H2,(H,24,32)(H4,22,23,26)(H,25,30,31)(H,35,36,37)/t16-,20?/m0/s1
InChIKeyMQIYYBRNSNGEFF-DJZRFWRSSA-N
MW602.60 g/mol
LogP-2.66
Rot. Bonds13

About [[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate

[[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate (PubChem CID 87494258) has the molecular formula C21H26N6O11S2 and a molecular weight of 602.60 g/mol. Its IUPAC name is [[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate.

Molecular Properties

Compound Name[[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate
PubChem CID87494258
Molecular FormulaC21H26N6O11S2
Molecular Weight602.60 g/mol
Exact Mass602.11
IUPAC Name[[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate
SMILESNC(N)=NC(OS(=O)(=O)O)c1ccc(O)cc1C(=O)NC(=O)CNC(=O)[C@H](CO)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H26N6O11S2/c22-21(23)26-20(38-40(35,36)37)14-7-6-13(29)8-15(14)18(31)25-17(30)9-24-19(32)16(10-28)27-39(33,34)11-12-4-2-1-3-5-12/h1-8,16,20,27-29H,9-11H2,(H,24,32)(H4,22,23,26)(H,25,30,31)(H,35,36,37)/t16-,20?/m0/s1
InChIKeyMQIYYBRNSNGEFF-DJZRFWRSSA-N
XLogP-2.66
TPSA289.90 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.60
LogP ≤ 5-2.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide
CID 67302403
(2S)-2-[[2-[[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10437320
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride
CID 25051796
N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide
CID 66752758
(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
CID 80755909
benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate
CID 10190250
N-[2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-2-benzylsulfonyl-4-carbamimidoylbenzamide
CID 66588500
(2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide
CID 10297770
(2R)-2-(benzylsulfonylamino)-3-phenylmethoxypropanoic acid
CID 11163898
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 70568931

Frequently Asked Questions

What is the IUPAC name of [[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate?
The IUPAC name of [[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate (CID 87494258) is [[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate.
What is the SMILES notation for [[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate?
The canonical SMILES for [[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate is NC(N)=NC(OS(=O)(=O)O)c1ccc(O)cc1C(=O)NC(=O)CNC(=O)[C@H](CO)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of [[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate?
The InChIKey is MQIYYBRNSNGEFF-DJZRFWRSSA-N. The full InChI is InChI=1S/C21H26N6O11S2/c22-21(23)26-20(38-40(35,36)37)14-7-6-13(29)8-15(14)18(31)25-17(30)9-24-19(32)16(10-28)27-39(33,34)11-12-4-2-1-3-5-12/h1-8,16,20,27-29H,9-11H2,(H,24,32)(H4,22,23,26)(H,25,30,31)(H,35,36,37)/t16-,20?/m0/s1.
What are the key properties of [[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate?
[[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate has a molecular weight of 602.60 g/mol, XLogP of -2.66, 13 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate is sourced from PubChem (CID 87494258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).