3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid

C21H33N5O6S — CID 138611813

IUPAC3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESNCCCCCCNC(=O)NCC(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H33N5O6S/c22-12-6-1-2-7-13-23-21(30)24-15-17(20(28)29)25-19(27)18-11-8-14-26(18)33(31,32)16-9-4-3-5-10-16/h3-5,9-10,17-18H,1-2,6-8,11-15,22H2,(H,25,27)(H,28,29)(H2,23,24,30)/t17?,18-/m0/s1
InChIKeyGEEWIZURHGFXGL-ZVAWYAOSSA-N
MW483.59 g/mol
LogP0.23
Rot. Bonds13

About 3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid

3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 138611813) has the molecular formula C21H33N5O6S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID138611813
Molecular FormulaC21H33N5O6S
Molecular Weight483.59 g/mol
Exact Mass483.22
IUPAC Name3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESNCCCCCCNC(=O)NCC(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H33N5O6S/c22-12-6-1-2-7-13-23-21(30)24-15-17(20(28)29)25-19(27)18-11-8-14-26(18)33(31,32)16-9-4-3-5-10-16/h3-5,9-10,17-18H,1-2,6-8,11-15,22H2,(H,25,27)(H,28,29)(H2,23,24,30)/t17?,18-/m0/s1
InChIKeyGEEWIZURHGFXGL-ZVAWYAOSSA-N
XLogP0.23
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611850
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-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid (CID 138611813) is 3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid is NCCCCCCNC(=O)NCC(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is GEEWIZURHGFXGL-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H33N5O6S/c22-12-6-1-2-7-13-23-21(30)24-15-17(20(28)29)25-19(27)18-11-8-14-26(18)33(31,32)16-9-4-3-5-10-16/h3-5,9-10,17-18H,1-2,6-8,11-15,22H2,(H,25,27)(H,28,29)(H2,23,24,30)/t17?,18-/m0/s1.
What are the key properties of 3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid?
3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 483.59 g/mol, XLogP of 0.23, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 138611813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).