2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid

C21H33N7O6S — CID 131977626

IUPAC2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid
SMILESNC(N)=NCCCCCNC(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H33N7O6S/c22-20(23)24-11-5-2-6-12-25-21(32)26-14-16(19(30)31)27-18(29)17-10-7-13-28(17)35(33,34)15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14H2,(H,27,29)(H,30,31)(H4,22,23,24)(H2,25,26,32)
InChIKeyZEDVVTNZWFMRKR-UHFFFAOYSA-N
MW511.61 g/mol
LogP-0.85
Rot. Bonds13

About 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid

2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid (PubChem CID 131977626) has the molecular formula C21H33N7O6S and a molecular weight of 511.61 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid
PubChem CID131977626
Molecular FormulaC21H33N7O6S
Molecular Weight511.61 g/mol
Exact Mass511.22
IUPAC Name2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid
SMILESNC(N)=NCCCCCNC(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H33N7O6S/c22-20(23)24-11-5-2-6-12-25-21(32)26-14-16(19(30)31)27-18(29)17-10-7-13-28(17)35(33,34)15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14H2,(H,27,29)(H,30,31)(H4,22,23,24)(H2,25,26,32)
InChIKeyZEDVVTNZWFMRKR-UHFFFAOYSA-N
XLogP-0.85
TPSA209.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 5-0.85
H-Bond Donors ≤ 56
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'}

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Related Compounds

2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid
CID 138611805
3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611813
3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611850
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
CID 138611847
3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611801
(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367
3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11989897
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 146025946
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[2-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 138611822
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid
CID 135377137
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid
CID 160543530

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid?
The IUPAC name of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid (CID 131977626) is 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid is NC(N)=NCCCCCNC(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid?
The InChIKey is ZEDVVTNZWFMRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O6S/c22-20(23)24-11-5-2-6-12-25-21(32)26-14-16(19(30)31)27-18(29)17-10-7-13-28(17)35(33,34)15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14H2,(H,27,29)(H,30,31)(H4,22,23,24)(H2,25,26,32).
What are the key properties of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid?
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid has a molecular weight of 511.61 g/mol, XLogP of -0.85, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid is sourced from PubChem (CID 131977626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).