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

C20H31N5O6S — CID 138611850

IUPAC3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESNCCCCCNC(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H31N5O6S/c21-11-5-2-6-12-22-20(29)23-14-16(19(27)28)24-18(26)17-10-7-13-25(17)32(30,31)15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14,21H2,(H,24,26)(H,27,28)(H2,22,23,29)
InChIKeyNIOGLFCHJZBZPQ-UHFFFAOYSA-N
MW469.56 g/mol
LogP-0.16
Rot. Bonds12

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

3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 138611850) has the molecular formula C20H31N5O6S and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID138611850
Molecular FormulaC20H31N5O6S
Molecular Weight469.56 g/mol
Exact Mass469.20
IUPAC Name3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESNCCCCCNC(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H31N5O6S/c21-11-5-2-6-12-22-20(29)23-14-16(19(27)28)24-18(26)17-10-7-13-25(17)32(30,31)15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14,21H2,(H,24,26)(H,27,28)(H2,22,23,29)
InChIKeyNIOGLFCHJZBZPQ-UHFFFAOYSA-N
XLogP-0.16
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611813
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
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-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11990269
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[5-(carbamoylamino)pentanoylamino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]propanoic acid
CID 138632912
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[2-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 138611822
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500

Frequently Asked Questions

What is the IUPAC name of 3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid (CID 138611850) is 3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid is NCCCCCNC(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is NIOGLFCHJZBZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O6S/c21-11-5-2-6-12-22-20(29)23-14-16(19(27)28)24-18(26)17-10-7-13-25(17)32(30,31)15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14,21H2,(H,24,26)(H,27,28)(H2,22,23,29).
What are the key properties of 3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 469.56 g/mol, XLogP of -0.16, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 138611850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).