4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate

C28H33ClN5O4S- — CID 138552064

IUPAC4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate
SMILESCC(C)(C)CC(N)(C(=O)N[C@H](CO)c1ccc(Cl)c(-n2cncn2)c1)c1ccc(C#CC(C)(C)S(=O)[O-])cc1
InChIInChI=1S/C28H34ClN5O4S/c1-26(2,3)16-28(30,21-9-6-19(7-10-21)12-13-27(4,5)39(37)38)25(36)33-23(15-35)20-8-11-22(29)24(14-20)34-18-31-17-32-34/h6-11,14,17-18,23,35H,15-16,30H2,1-5H3,(H,33,36)(H,37,38)/p-1/t23-,28?/m1/s1
InChIKeyFXUOFGUQQGPCJQ-YFIOFSHDSA-M
MW571.12 g/mol
LogP3.37
Rot. Bonds8

About 4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate

4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate (PubChem CID 138552064) has the molecular formula C28H33ClN5O4S- and a molecular weight of 571.12 g/mol. Its IUPAC name is 4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate.

Molecular Properties

Compound Name4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate
PubChem CID138552064
Molecular FormulaC28H33ClN5O4S-
Molecular Weight571.12 g/mol
Exact Mass570.19
IUPAC Name4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate
SMILESCC(C)(C)CC(N)(C(=O)N[C@H](CO)c1ccc(Cl)c(-n2cncn2)c1)c1ccc(C#CC(C)(C)S(=O)[O-])cc1
InChIInChI=1S/C28H34ClN5O4S/c1-26(2,3)16-28(30,21-9-6-19(7-10-21)12-13-27(4,5)39(37)38)25(36)33-23(15-35)20-8-11-22(29)24(14-20)34-18-31-17-32-34/h6-11,14,17-18,23,35H,15-16,30H2,1-5H3,(H,33,36)(H,37,38)/p-1/t23-,28?/m1/s1
InChIKeyFXUOFGUQQGPCJQ-YFIOFSHDSA-M
XLogP3.37
TPSA146.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.12
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate?
The IUPAC name of 4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate (CID 138552064) is 4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate.
What is the SMILES notation for 4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate?
The canonical SMILES for 4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate is CC(C)(C)CC(N)(C(=O)N[C@H](CO)c1ccc(Cl)c(-n2cncn2)c1)c1ccc(C#CC(C)(C)S(=O)[O-])cc1.
What is the InChIKey of 4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate?
The InChIKey is FXUOFGUQQGPCJQ-YFIOFSHDSA-M. The full InChI is InChI=1S/C28H34ClN5O4S/c1-26(2,3)16-28(30,21-9-6-19(7-10-21)12-13-27(4,5)39(37)38)25(36)33-23(15-35)20-8-11-22(29)24(14-20)34-18-31-17-32-34/h6-11,14,17-18,23,35H,15-16,30H2,1-5H3,(H,33,36)(H,37,38)/p-1/t23-,28?/m1/s1.
What are the key properties of 4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate?
4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate has a molecular weight of 571.12 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-amino-1-[[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]phenyl]-2-methylbut-3-yne-2-sulfinate is sourced from PubChem (CID 138552064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).