2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid

C28H41N5O6S2 — CID 23198972

IUPAC2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid
SMILESCC(C)(c1ccccc1)c1cccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCS(=O)(=O)O)CC2)c1
InChIInChI=1S/C28H41N5O6S2/c1-28(2,22-8-4-3-5-9-22)23-10-6-11-24(20-23)41(38,39)32-25(12-7-16-31-27(29)30)26(34)33-17-13-21(14-18-33)15-19-40(35,36)37/h3-6,8-11,20-21,25,32H,7,12-19H2,1-2H3,(H4,29,30,31)(H,35,36,37)
InChIKeyXAINKPWVQOZBBZ-UHFFFAOYSA-N
MW607.80 g/mol
LogP2.23
Rot. Bonds13

About 2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid

2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid (PubChem CID 23198972) has the molecular formula C28H41N5O6S2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid
PubChem CID23198972
Molecular FormulaC28H41N5O6S2
Molecular Weight607.80 g/mol
Exact Mass607.25
IUPAC Name2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid
SMILESCC(C)(c1ccccc1)c1cccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCS(=O)(=O)O)CC2)c1
InChIInChI=1S/C28H41N5O6S2/c1-28(2,22-8-4-3-5-9-22)23-10-6-11-24(20-23)41(38,39)32-25(12-7-16-31-27(29)30)26(34)33-17-13-21(14-18-33)15-19-40(35,36)37/h3-6,8-11,20-21,25,32H,7,12-19H2,1-2H3,(H4,29,30,31)(H,35,36,37)
InChIKeyXAINKPWVQOZBBZ-UHFFFAOYSA-N
XLogP2.23
TPSA185.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.80
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid
CID 54096088
2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine
CID 56999932
2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate
CID 70086984
2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine
CID 10579040
4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
CID 66994465
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine
CID 10673722
2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine
CID 10599067
ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate
CID 135531362
2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine
CID 14232896
2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine
CID 10719537
N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide
CID 139791279

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid?
The IUPAC name of 2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid (CID 23198972) is 2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid?
The canonical SMILES for 2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid is CC(C)(c1ccccc1)c1cccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCS(=O)(=O)O)CC2)c1.
What is the InChIKey of 2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid?
The InChIKey is XAINKPWVQOZBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O6S2/c1-28(2,22-8-4-3-5-9-22)23-10-6-11-24(20-23)41(38,39)32-25(12-7-16-31-27(29)30)26(34)33-17-13-21(14-18-33)15-19-40(35,36)37/h3-6,8-11,20-21,25,32H,7,12-19H2,1-2H3,(H4,29,30,31)(H,35,36,37).
What are the key properties of 2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid?
2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid has a molecular weight of 607.80 g/mol, XLogP of 2.23, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid is sourced from PubChem (CID 23198972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).