5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

C20H30N6O6S — CID 18378030

IUPAC5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)cc1
InChIInChI=1S/C20H30N6O6S/c1-13-6-8-14(9-7-13)33(31,32)24-12-17(27)26-11-3-5-16(26)18(28)25-15(19(29)30)4-2-10-23-20(21)22/h6-9,15-16,24H,2-5,10-12H2,1H3,(H,25,28)(H,29,30)(H4,21,22,23)
InChIKeyYSRMCZDHEZNRPS-UHFFFAOYSA-N
MW482.56 g/mol
LogP-1.11
Rot. Bonds11

About 5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 18378030) has the molecular formula C20H30N6O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
PubChem CID18378030
Molecular FormulaC20H30N6O6S
Molecular Weight482.56 g/mol
Exact Mass482.19
IUPAC Name5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)cc1
InChIInChI=1S/C20H30N6O6S/c1-13-6-8-14(9-7-13)33(31,32)24-12-17(27)26-11-3-5-16(26)18(28)25-15(19(29)30)4-2-10-23-20(21)22/h6-9,15-16,24H,2-5,10-12H2,1H3,(H,25,28)(H,29,30)(H4,21,22,23)
InChIKeyYSRMCZDHEZNRPS-UHFFFAOYSA-N
XLogP-1.11
TPSA197.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
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

4-amino-2-chlorophenol;5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 175344985
(2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
CID 98465647
(N-[(2S)-6-amino-2-[[(2S)-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]anilino)-oxoazanium
CID 173236154
(2S)-2-[[(2S)-1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173100088
acetic acid;2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 171341040
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18490500
(4S)-4-amino-5-[[2-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 175773394
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175927015
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 10482776
5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline
CID 175418530
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 71356655
(2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 59660897

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 18378030) is 5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is Cc1ccc(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)cc1.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?
The InChIKey is YSRMCZDHEZNRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O6S/c1-13-6-8-14(9-7-13)33(31,32)24-12-17(27)26-11-3-5-16(26)18(28)25-15(19(29)30)4-2-10-23-20(21)22/h6-9,15-16,24H,2-5,10-12H2,1H3,(H,25,28)(H,29,30)(H4,21,22,23).
What are the key properties of 5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 482.56 g/mol, XLogP of -1.11, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 18378030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).