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

C22H35N7O6S — CID 138611805

IUPAC2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid
SMILESNC(N)=NCCCCCCNC(=O)NCC(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H35N7O6S/c23-21(24)25-12-6-1-2-7-13-26-22(33)27-15-17(20(31)32)28-19(30)18-11-8-14-29(18)36(34,35)16-9-4-3-5-10-16/h3-5,9-10,17-18H,1-2,6-8,11-15H2,(H,28,30)(H,31,32)(H4,23,24,25)(H2,26,27,33)/t17?,18-/m0/s1
InChIKeyVTZMVMKHYIBVPC-ZVAWYAOSSA-N
MW525.63 g/mol
LogP-0.46
Rot. Bonds14

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

2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid (PubChem CID 138611805) has the molecular formula C22H35N7O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid
PubChem CID138611805
Molecular FormulaC22H35N7O6S
Molecular Weight525.63 g/mol
Exact Mass525.24
IUPAC Name2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid
SMILESNC(N)=NCCCCCCNC(=O)NCC(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H35N7O6S/c23-21(24)25-12-6-1-2-7-13-26-22(33)27-15-17(20(31)32)28-19(30)18-11-8-14-29(18)36(34,35)16-9-4-3-5-10-16/h3-5,9-10,17-18H,1-2,6-8,11-15H2,(H,28,30)(H,31,32)(H4,23,24,25)(H2,26,27,33)/t17?,18-/m0/s1
InChIKeyVTZMVMKHYIBVPC-ZVAWYAOSSA-N
XLogP-0.46
TPSA209.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 5-0.46
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-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[5-(diaminomethylideneamino)pentylcarbamoylamino]propanoic acid
CID 131977626
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-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid?
The IUPAC name of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid (CID 138611805) is 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid is NC(N)=NCCCCCCNC(=O)NCC(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid?
The InChIKey is VTZMVMKHYIBVPC-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H35N7O6S/c23-21(24)25-12-6-1-2-7-13-26-22(33)27-15-17(20(31)32)28-19(30)18-11-8-14-29(18)36(34,35)16-9-4-3-5-10-16/h3-5,9-10,17-18H,1-2,6-8,11-15H2,(H,28,30)(H,31,32)(H4,23,24,25)(H2,26,27,33)/t17?,18-/m0/s1.
What are the key properties of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid?
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid has a molecular weight of 525.63 g/mol, XLogP of -0.46, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[6-(diaminomethylideneamino)hexylcarbamoylamino]propanoic acid is sourced from PubChem (CID 138611805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).