(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid

C28H35F3N6O8S — CID 146025946

IUPAC(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N6O6S.C2HF3O2/c27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20;3-2(4,5)1(6)7/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29);(H,6,7)/t21-,22-;/m0./s1
InChIKeyZXNOWZNCFZXPEX-VROPFNGYSA-N
MW672.68 g/mol
LogP1.67
Rot. Bonds13

About (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146025946) has the molecular formula C28H35F3N6O8S and a molecular weight of 672.68 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID146025946
Molecular FormulaC28H35F3N6O8S
Molecular Weight672.68 g/mol
Exact Mass672.22
IUPAC Name(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N6O6S.C2HF3O2/c27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20;3-2(4,5)1(6)7/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29);(H,6,7)/t21-,22-;/m0./s1
InChIKeyZXNOWZNCFZXPEX-VROPFNGYSA-N
XLogP1.67
TPSA234.58 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.68
LogP ≤ 51.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}

Analyze (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic 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

2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid
CID 135377137
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
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid
CID 87878003
(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367
(2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 159731696
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid
CID 159765068
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid
CID 162123651
(2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 66750764
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid
CID 158137986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 146025946) is (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid is NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZXNOWZNCFZXPEX-VROPFNGYSA-N. The full InChI is InChI=1S/C26H34N6O6S.C2HF3O2/c27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20;3-2(4,5)1(6)7/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29);(H,6,7)/t21-,22-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 672.68 g/mol, XLogP of 1.67, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146025946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).