(2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid

C18H31N5O4S — CID 10136480

IUPAC(2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid
SMILESNC(N)=NCCCCCCCCNC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H31N5O4S/c19-18(20)22-13-9-4-2-1-3-8-12-21-14-16(17(24)25)23-28(26,27)15-10-6-5-7-11-15/h5-7,10-11,16,21,23H,1-4,8-9,12-14H2,(H,24,25)(H4,19,20,22)/t16-/m1/s1
InChIKeyQUILWMAPVQEQRG-MRXNPFEDSA-N
MW413.54 g/mol
LogP0.62
Rot. Bonds15

About (2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid

(2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid (PubChem CID 10136480) has the molecular formula C18H31N5O4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid
PubChem CID10136480
Molecular FormulaC18H31N5O4S
Molecular Weight413.54 g/mol
Exact Mass413.21
IUPAC Name(2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid
SMILESNC(N)=NCCCCCCCCNC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H31N5O4S/c19-18(20)22-13-9-4-2-1-3-8-12-21-14-16(17(24)25)23-28(26,27)15-10-6-5-7-11-15/h5-7,10-11,16,21,23H,1-4,8-9,12-14H2,(H,24,25)(H4,19,20,22)/t16-/m1/s1
InChIKeyQUILWMAPVQEQRG-MRXNPFEDSA-N
XLogP0.62
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(2S)-2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
CID 10203754
2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
CID 20579617
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
2-(benzenesulfonamido)-3-[2-[2-(diaminomethylideneamino)ethoxy]ethoxycarbonylamino]propanoic acid
CID 20579610
2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine
CID 20620092
amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
CID 67562975
2-(benzenesulfonamido)-5-(diaminomethylideneamino)-3-(trifluoromethyl)pentanoic acid
CID 175159820
2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid
CID 22988058
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid
CID 138611805
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid
CID 131977626
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid?
The IUPAC name of (2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid (CID 10136480) is (2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid.
What is the SMILES notation for (2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid?
The canonical SMILES for (2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid is NC(N)=NCCCCCCCCNC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid?
The InChIKey is QUILWMAPVQEQRG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H31N5O4S/c19-18(20)22-13-9-4-2-1-3-8-12-21-14-16(17(24)25)23-28(26,27)15-10-6-5-7-11-15/h5-7,10-11,16,21,23H,1-4,8-9,12-14H2,(H,24,25)(H4,19,20,22)/t16-/m1/s1.
What are the key properties of (2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid?
(2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid has a molecular weight of 413.54 g/mol, XLogP of 0.62, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid is sourced from PubChem (CID 10136480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).