(2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

C26H30Cl2N6O4S — CID 70197212

IUPAC(2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCN=C(N)N)c3Cl)c2n1
InChIInChI=1S/C26H30Cl2N6O4S/c1-16-8-9-17-5-2-7-21(24(17)33-16)38-15-18-19(27)10-11-22(23(18)28)39(36,37)34-14-3-6-20(34)25(35)31-12-4-13-32-26(29)30/h2,5,7-11,20H,3-4,6,12-15H2,1H3,(H,31,35)(H4,29,30,32)/t20-/m0/s1
InChIKeyQCRAAEPWKCSUNU-FQEVSTJZSA-N
MW593.54 g/mol
LogP3.36
Rot. Bonds10

About (2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

(2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 70197212) has the molecular formula C26H30Cl2N6O4S and a molecular weight of 593.54 g/mol. Its IUPAC name is (2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID70197212
Molecular FormulaC26H30Cl2N6O4S
Molecular Weight593.54 g/mol
Exact Mass592.14
IUPAC Name(2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCN=C(N)N)c3Cl)c2n1
InChIInChI=1S/C26H30Cl2N6O4S/c1-16-8-9-17-5-2-7-21(24(17)33-16)38-15-18-19(27)10-11-22(23(18)28)39(36,37)34-14-3-6-20(34)25(35)31-12-4-13-32-26(29)30/h2,5,7-11,20H,3-4,6,12-15H2,1H3,(H,31,35)(H4,29,30,32)/t20-/m0/s1
InChIKeyQCRAAEPWKCSUNU-FQEVSTJZSA-N
XLogP3.36
TPSA153.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.54
LogP ≤ 53.36
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (CID 70197212) is (2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCCCN=C(N)N)c3Cl)c2n1.
What is the InChIKey of (2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is QCRAAEPWKCSUNU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30Cl2N6O4S/c1-16-8-9-17-5-2-7-21(24(17)33-16)38-15-18-19(27)10-11-22(23(18)28)39(36,37)34-14-3-6-20(34)25(35)31-12-4-13-32-26(29)30/h2,5,7-11,20H,3-4,6,12-15H2,1H3,(H,31,35)(H4,29,30,32)/t20-/m0/s1.
What are the key properties of (2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 593.54 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(diaminomethylideneamino)propyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70197212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).